4-acetyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid

C18H20Cl2N4O5S — CID 11996132

IUPAC4-acetyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2nc(C(C)=O)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C18H20Cl2N4O5S/c1-7-11(19)12(20)14(21-7)16(26)22-9-4-5-24(6-10(9)29-3)18-23-13(8(2)25)15(30-18)17(27)28/h9-10,21H,4-6H2,1-3H3,(H,22,26)(H,27,28)/t9-,10+/m1/s1
InChIKeyQDSQOXKGDFZPBF-ZJUUUORDSA-N
MW475.35 g/mol
LogP3.01
Rot. Bonds6

About 4-acetyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid

4-acetyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 11996132) has the molecular formula C18H20Cl2N4O5S and a molecular weight of 475.35 g/mol. Its IUPAC name is 4-acetyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID11996132
Molecular FormulaC18H20Cl2N4O5S
Molecular Weight475.35 g/mol
Exact Mass474.05
IUPAC Name4-acetyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2nc(C(C)=O)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C18H20Cl2N4O5S/c1-7-11(19)12(20)14(21-7)16(26)22-9-4-5-24(6-10(9)29-3)18-23-13(8(2)25)15(30-18)17(27)28/h9-10,21H,4-6H2,1-3H3,(H,22,26)(H,27,28)/t9-,10+/m1/s1
InChIKeyQDSQOXKGDFZPBF-ZJUUUORDSA-N
XLogP3.01
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-acetyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 11996132) is 4-acetyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-acetyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-acetyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is CO[C@H]1CN(c2nc(C(C)=O)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl.
What is the InChIKey of 4-acetyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is QDSQOXKGDFZPBF-ZJUUUORDSA-N. The full InChI is InChI=1S/C18H20Cl2N4O5S/c1-7-11(19)12(20)14(21-7)16(26)22-9-4-5-24(6-10(9)29-3)18-23-13(8(2)25)15(30-18)17(27)28/h9-10,21H,4-6H2,1-3H3,(H,22,26)(H,27,28)/t9-,10+/m1/s1.
What are the key properties of 4-acetyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
4-acetyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 475.35 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 11996132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).