2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide

C29H30N4O7S — CID 3192419

IUPAC2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide
SMILESCOc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(C(=O)NCC2CCCO2)c2ccncc2)cc1
InChIInChI=1S/C29H30N4O7S/c1-39-22-10-8-20(9-11-22)18-32(26(34)19-33-29(36)24-6-2-3-7-25(24)41(33,37)38)27(21-12-14-30-15-13-21)28(35)31-17-23-5-4-16-40-23/h2-3,6-15,23,27H,4-5,16-19H2,1H3,(H,31,35)
InChIKeyNFFQMUTVGMTGIX-UHFFFAOYSA-N
MW578.65 g/mol
LogP2.30
Rot. Bonds10

About 2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide

2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide (PubChem CID 3192419) has the molecular formula C29H30N4O7S and a molecular weight of 578.65 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide
PubChem CID3192419
Molecular FormulaC29H30N4O7S
Molecular Weight578.65 g/mol
Exact Mass578.18
IUPAC Name2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide
SMILESCOc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(C(=O)NCC2CCCO2)c2ccncc2)cc1
InChIInChI=1S/C29H30N4O7S/c1-39-22-10-8-20(9-11-22)18-32(26(34)19-33-29(36)24-6-2-3-7-25(24)41(33,37)38)27(21-12-14-30-15-13-21)28(35)31-17-23-5-4-16-40-23/h2-3,6-15,23,27H,4-5,16-19H2,1H3,(H,31,35)
InChIKeyNFFQMUTVGMTGIX-UHFFFAOYSA-N
XLogP2.30
TPSA135.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.65
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide (CID 3192419) is 2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide is COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(C(=O)NCC2CCCO2)c2ccncc2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The InChIKey is NFFQMUTVGMTGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O7S/c1-39-22-10-8-20(9-11-22)18-32(26(34)19-33-29(36)24-6-2-3-7-25(24)41(33,37)38)27(21-12-14-30-15-13-21)28(35)31-17-23-5-4-16-40-23/h2-3,6-15,23,27H,4-5,16-19H2,1H3,(H,31,35).
What are the key properties of 2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?
2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide has a molecular weight of 578.65 g/mol, XLogP of 2.30, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 3192419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).