2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(triazol-1-yl)piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide

C18H20Cl2N8O3S — CID 86647386

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(triazol-1-yl)piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide
SMILESCONC(=O)c1cnc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](n3ccnn3)C2)s1
InChIInChI=1S/C18H20Cl2N8O3S/c1-9-13(19)14(20)15(23-9)17(30)24-10-3-5-27(8-11(10)28-6-4-22-26-28)18-21-7-12(32-18)16(29)25-31-2/h4,6-7,10-11,23H,3,5,8H2,1-2H3,(H,24,30)(H,25,29)/t10-,11+/m1/s1
InChIKeyQHBZIBOCBIUZPF-MNOVXSKESA-N
MW499.38 g/mol
LogP2.22
Rot. Bonds6

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(triazol-1-yl)piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(triazol-1-yl)piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide (PubChem CID 86647386) has the molecular formula C18H20Cl2N8O3S and a molecular weight of 499.38 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(triazol-1-yl)piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(triazol-1-yl)piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide
PubChem CID86647386
Molecular FormulaC18H20Cl2N8O3S
Molecular Weight499.38 g/mol
Exact Mass498.08
IUPAC Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(triazol-1-yl)piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide
SMILESCONC(=O)c1cnc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](n3ccnn3)C2)s1
InChIInChI=1S/C18H20Cl2N8O3S/c1-9-13(19)14(20)15(23-9)17(30)24-10-3-5-27(8-11(10)28-6-4-22-26-28)18-21-7-12(32-18)16(29)25-31-2/h4,6-7,10-11,23H,3,5,8H2,1-2H3,(H,24,30)(H,25,29)/t10-,11+/m1/s1
InChIKeyQHBZIBOCBIUZPF-MNOVXSKESA-N
XLogP2.22
TPSA130.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.38
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(triazol-1-yl)piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(triazol-1-yl)piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide (CID 86647386) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(triazol-1-yl)piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(triazol-1-yl)piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(triazol-1-yl)piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide is CONC(=O)c1cnc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](n3ccnn3)C2)s1.
What is the InChIKey of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(triazol-1-yl)piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide?
The InChIKey is QHBZIBOCBIUZPF-MNOVXSKESA-N. The full InChI is InChI=1S/C18H20Cl2N8O3S/c1-9-13(19)14(20)15(23-9)17(30)24-10-3-5-27(8-11(10)28-6-4-22-26-28)18-21-7-12(32-18)16(29)25-31-2/h4,6-7,10-11,23H,3,5,8H2,1-2H3,(H,24,30)(H,25,29)/t10-,11+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(triazol-1-yl)piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide?
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(triazol-1-yl)piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide has a molecular weight of 499.38 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(triazol-1-yl)piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 86647386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).