N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-tert-butylphenyl)-1H-indazole-3-carboxamide

C28H32N4O2S — CID 44634847

IUPACN-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-tert-butylphenyl)-1H-indazole-3-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)c1n[nH]c2ccccc12)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H32N4O2S/c1-27(2,3)19-11-13-20(14-12-19)32(26(34)23-21-9-7-8-10-22(21)30-31-23)24(18-15-16-35-17-18)25(33)29-28(4,5)6/h7-17,24H,1-6H3,(H,29,33)(H,30,31)
InChIKeyLNRVSNLGUZCKPN-UHFFFAOYSA-N
MW488.66 g/mol
LogP6.22
Rot. Bonds5

About N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-tert-butylphenyl)-1H-indazole-3-carboxamide

N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-tert-butylphenyl)-1H-indazole-3-carboxamide (PubChem CID 44634847) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-tert-butylphenyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-tert-butylphenyl)-1H-indazole-3-carboxamide
PubChem CID44634847
Molecular FormulaC28H32N4O2S
Molecular Weight488.66 g/mol
Exact Mass488.22
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-tert-butylphenyl)-1H-indazole-3-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)c1n[nH]c2ccccc12)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H32N4O2S/c1-27(2,3)19-11-13-20(14-12-19)32(26(34)23-21-9-7-8-10-22(21)30-31-23)24(18-15-16-35-17-18)25(33)29-28(4,5)6/h7-17,24H,1-6H3,(H,29,33)(H,30,31)
InChIKeyLNRVSNLGUZCKPN-UHFFFAOYSA-N
XLogP6.22
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-methyl-3-(3-((4-methylpiperazin-1-yl)methyl)styryl)-1H-indazol-5-yl)-2-(thiophen-2-yl)acetamide
CID 16730410
N-(4-methyl-3-(3-((4-methylpiperazin-1-yl)methyl)styryl)-1H-indazol-5-yl)-2-(thiophen-2-yl)acetamide
CID 16730586
N-(thiophen-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
CID 66857424
N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
CID 71603823
N-(3-(3-((4-methylpiperazin-1-yl)methyl)styryl)-1H-indazol-5-yl)-2-(thiophen-2-yl)acetamide
CID 23583059
N-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetamide
CID 58365242
N-methyl-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide
CID 58365249
[2-[6-Oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]urea
CID 58365361
4-(2-Aminophenyl)-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365457
N,N-dimethyl-2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzamide
CID 58365482
N-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]methanesulfonamide
CID 58365779
4-[2-[(Dimethylamino)methyl]phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365815

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-tert-butylphenyl)-1H-indazole-3-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-tert-butylphenyl)-1H-indazole-3-carboxamide (CID 44634847) is N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-tert-butylphenyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-tert-butylphenyl)-1H-indazole-3-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-tert-butylphenyl)-1H-indazole-3-carboxamide is CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)c1n[nH]c2ccccc12)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-tert-butylphenyl)-1H-indazole-3-carboxamide?
The InChIKey is LNRVSNLGUZCKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S/c1-27(2,3)19-11-13-20(14-12-19)32(26(34)23-21-9-7-8-10-22(21)30-31-23)24(18-15-16-35-17-18)25(33)29-28(4,5)6/h7-17,24H,1-6H3,(H,29,33)(H,30,31).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-tert-butylphenyl)-1H-indazole-3-carboxamide?
N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-tert-butylphenyl)-1H-indazole-3-carboxamide has a molecular weight of 488.66 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-tert-butylphenyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 44634847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).