2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-[3-[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1-[[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1,2-benzoxazol-4-yl]methyl]indazol-5-yl]-1-methylpyrazol-5-yl]acetamide

C55H81N17O7 — CID 169215670

IUPAC2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-[3-[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1-[[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1,2-benzoxazol-4-yl]methyl]indazol-5-yl]-1-methylpyrazol-5-yl]acetamide
SMILESCn1nc(-c2ccc3c(c2)c(NC(=O)CN2CCN(CC(=O)NC(C)(C)C)CC2)nn3Cc2cccc3onc(NC(=O)CN4CCN(CC(=O)NC(C)(C)C)CC4)c23)cc1NC(=O)CN1CCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C55H81N17O7/c1-53(2,3)59-47(76)34-69-22-16-66(17-23-69)31-44(73)56-43-29-40(62-65(43)10)37-14-15-41-39(28-37)51(57-45(74)32-67-18-24-70(25-19-67)35-48(77)60-54(4,5)6)63-72(41)30-38-12-11-13-42-50(38)52(64-79-42)58-46(75)33-68-20-26-71(27-21-68)36-49(78)61-55(7,8)9/h11-15,28-29H,16-27,30-36H2,1-10H3,(H,56,73)(H,59,76)(H,60,77)(H,61,78)(H,57,63,74)(H,58,64,75)
InChIKeyKBRSSGDTNSHSGM-UHFFFAOYSA-N
MW1092.36 g/mol
LogP2.04
Rot. Bonds18

About 2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-[3-[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1-[[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1,2-benzoxazol-4-yl]methyl]indazol-5-yl]-1-methylpyrazol-5-yl]acetamide

2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-[3-[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1-[[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1,2-benzoxazol-4-yl]methyl]indazol-5-yl]-1-methylpyrazol-5-yl]acetamide (PubChem CID 169215670) has the molecular formula C55H81N17O7 and a molecular weight of 1092.36 g/mol. Its IUPAC name is 2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-[3-[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1-[[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1,2-benzoxazol-4-yl]methyl]indazol-5-yl]-1-methylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-[3-[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1-[[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1,2-benzoxazol-4-yl]methyl]indazol-5-yl]-1-methylpyrazol-5-yl]acetamide
PubChem CID169215670
Molecular FormulaC55H81N17O7
Molecular Weight1092.36 g/mol
Exact Mass1091.65
IUPAC Name2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-[3-[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1-[[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1,2-benzoxazol-4-yl]methyl]indazol-5-yl]-1-methylpyrazol-5-yl]acetamide
SMILESCn1nc(-c2ccc3c(c2)c(NC(=O)CN2CCN(CC(=O)NC(C)(C)C)CC2)nn3Cc2cccc3onc(NC(=O)CN4CCN(CC(=O)NC(C)(C)C)CC4)c23)cc1NC(=O)CN1CCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C55H81N17O7/c1-53(2,3)59-47(76)34-69-22-16-66(17-23-69)31-44(73)56-43-29-40(62-65(43)10)37-14-15-41-39(28-37)51(57-45(74)32-67-18-24-70(25-19-67)35-48(77)60-54(4,5)6)63-72(41)30-38-12-11-13-42-50(38)52(64-79-42)58-46(75)33-68-20-26-71(27-21-68)36-49(78)61-55(7,8)9/h11-15,28-29H,16-27,30-36H2,1-10H3,(H,56,73)(H,59,76)(H,60,77)(H,61,78)(H,57,63,74)(H,58,64,75)
InChIKeyKBRSSGDTNSHSGM-UHFFFAOYSA-N
XLogP2.04
TPSA255.71 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.36
LogP ≤ 52.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-[3-[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1-[[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1,2-benzoxazol-4-yl]methyl]indazol-5-yl]-1-methylpyrazol-5-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-(1,2-benzoxazol-3-yl)-2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 169215787
2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 169215788
N-(2,5-dimethylpyrazol-3-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 33019725
N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-morpholin-4-ylacetamide
CID 8903865
N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 9131317
2-(4-benzylpiperazin-1-yl)-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 36845381
2-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 36800103
N-tert-butyl-2-[4-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetamide
CID 30150936
N-tert-butyl-2-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 9245157
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetamide
CID 22195094
N-(2,5-dimethylpyrazol-3-yl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 33034904
N-[4-[(2-chloro-5-fluorophenyl)methoxy]-1,2-benzoxazol-3-yl]-2-piperidin-1-ylacetamide
CID 139409558

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-[3-[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1-[[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1,2-benzoxazol-4-yl]methyl]indazol-5-yl]-1-methylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-[3-[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1-[[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1,2-benzoxazol-4-yl]methyl]indazol-5-yl]-1-methylpyrazol-5-yl]acetamide (CID 169215670) is 2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-[3-[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1-[[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1,2-benzoxazol-4-yl]methyl]indazol-5-yl]-1-methylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-[3-[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1-[[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1,2-benzoxazol-4-yl]methyl]indazol-5-yl]-1-methylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-[3-[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1-[[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1,2-benzoxazol-4-yl]methyl]indazol-5-yl]-1-methylpyrazol-5-yl]acetamide is Cn1nc(-c2ccc3c(c2)c(NC(=O)CN2CCN(CC(=O)NC(C)(C)C)CC2)nn3Cc2cccc3onc(NC(=O)CN4CCN(CC(=O)NC(C)(C)C)CC4)c23)cc1NC(=O)CN1CCN(CC(=O)NC(C)(C)C)CC1.
What is the InChIKey of 2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-[3-[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1-[[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1,2-benzoxazol-4-yl]methyl]indazol-5-yl]-1-methylpyrazol-5-yl]acetamide?
The InChIKey is KBRSSGDTNSHSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H81N17O7/c1-53(2,3)59-47(76)34-69-22-16-66(17-23-69)31-44(73)56-43-29-40(62-65(43)10)37-14-15-41-39(28-37)51(57-45(74)32-67-18-24-70(25-19-67)35-48(77)60-54(4,5)6)63-72(41)30-38-12-11-13-42-50(38)52(64-79-42)58-46(75)33-68-20-26-71(27-21-68)36-49(78)61-55(7,8)9/h11-15,28-29H,16-27,30-36H2,1-10H3,(H,56,73)(H,59,76)(H,60,77)(H,61,78)(H,57,63,74)(H,58,64,75).
What are the key properties of 2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-[3-[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1-[[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1,2-benzoxazol-4-yl]methyl]indazol-5-yl]-1-methylpyrazol-5-yl]acetamide?
2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-[3-[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1-[[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1,2-benzoxazol-4-yl]methyl]indazol-5-yl]-1-methylpyrazol-5-yl]acetamide has a molecular weight of 1092.36 g/mol, XLogP of 2.04, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-[3-[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1-[[3-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-1,2-benzoxazol-4-yl]methyl]indazol-5-yl]-1-methylpyrazol-5-yl]acetamide is sourced from PubChem (CID 169215670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).