2-[6-[4-(1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-hex-1-en-2-ylacetamide

C34H37N7O5S — CID 177160199

IUPAC2-[6-[4-(1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-hex-1-en-2-ylacetamide
SMILESC=C(CCCC)NC(=O)Cn1c(CC)c(N2CCN(C(=O)c3cccc4ncoc34)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc21
InChIInChI=1S/C34H37N7O5S/c1-5-7-9-21(3)37-26(42)19-41-25(6-2)28(29(43)31-32(41)38-33(47-31)22-12-13-35-27(18-22)45-4)39-14-16-40(17-15-39)34(44)23-10-8-11-24-30(23)46-20-36-24/h8,10-13,18,20H,3,5-7,9,14-17,19H2,1-2,4H3,(H,37,42)
InChIKeyBEPFSVNINKQJAC-UHFFFAOYSA-N
MW655.78 g/mol
LogP5.01
Rot. Bonds11

About 2-[6-[4-(1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-hex-1-en-2-ylacetamide

2-[6-[4-(1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-hex-1-en-2-ylacetamide (PubChem CID 177160199) has the molecular formula C34H37N7O5S and a molecular weight of 655.78 g/mol. Its IUPAC name is 2-[6-[4-(1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-hex-1-en-2-ylacetamide.

Molecular Properties

Compound Name2-[6-[4-(1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-hex-1-en-2-ylacetamide
PubChem CID177160199
Molecular FormulaC34H37N7O5S
Molecular Weight655.78 g/mol
Exact Mass655.26
IUPAC Name2-[6-[4-(1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-hex-1-en-2-ylacetamide
SMILESC=C(CCCC)NC(=O)Cn1c(CC)c(N2CCN(C(=O)c3cccc4ncoc34)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc21
InChIInChI=1S/C34H37N7O5S/c1-5-7-9-21(3)37-26(42)19-41-25(6-2)28(29(43)31-32(41)38-33(47-31)22-12-13-35-27(18-22)45-4)39-14-16-40(17-15-39)34(44)23-10-8-11-24-30(23)46-20-36-24/h8,10-13,18,20H,3,5-7,9,14-17,19H2,1-2,4H3,(H,37,42)
InChIKeyBEPFSVNINKQJAC-UHFFFAOYSA-N
XLogP5.01
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.78
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[6-[4-(1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-hex-1-en-2-ylacetamide with MolForge

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Related Compounds

[2-[Amino([1,3]oxazolo[4,5-b]pyridin-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 69282186
4,5-difluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 117815843
5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 117815917
5-Fluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 121331138
4,5-Difluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 121331323
5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane
CID 159659668
5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane
CID 160988868
2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane
CID 161219452
N-[2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 176803950
2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(2-fluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 177160015
2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 177160031
2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide
CID 177160039

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-hex-1-en-2-ylacetamide?
The IUPAC name of 2-[6-[4-(1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-hex-1-en-2-ylacetamide (CID 177160199) is 2-[6-[4-(1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-hex-1-en-2-ylacetamide.
What is the SMILES notation for 2-[6-[4-(1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-hex-1-en-2-ylacetamide?
The canonical SMILES for 2-[6-[4-(1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-hex-1-en-2-ylacetamide is C=C(CCCC)NC(=O)Cn1c(CC)c(N2CCN(C(=O)c3cccc4ncoc34)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc21.
What is the InChIKey of 2-[6-[4-(1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-hex-1-en-2-ylacetamide?
The InChIKey is BEPFSVNINKQJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O5S/c1-5-7-9-21(3)37-26(42)19-41-25(6-2)28(29(43)31-32(41)38-33(47-31)22-12-13-35-27(18-22)45-4)39-14-16-40(17-15-39)34(44)23-10-8-11-24-30(23)46-20-36-24/h8,10-13,18,20H,3,5-7,9,14-17,19H2,1-2,4H3,(H,37,42).
What are the key properties of 2-[6-[4-(1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-hex-1-en-2-ylacetamide?
2-[6-[4-(1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-hex-1-en-2-ylacetamide has a molecular weight of 655.78 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-hex-1-en-2-ylacetamide is sourced from PubChem (CID 177160199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).