2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-oxooxolan-3-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C27H35Cl2N5O4S — CID 89036362

IUPAC2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-oxooxolan-3-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NCC2CCOC2=O)CC1
InChIInChI=1S/C27H35Cl2N5O4S/c1-17-13-22(28)32-24(29)23(17)25(35)30-8-3-18(2)33-9-4-21(5-10-33)34(15-19-7-12-39-16-19)27(37)31-14-20-6-11-38-26(20)36/h7,12-13,16,18,20-21H,3-6,8-11,14-15H2,1-2H3,(H,30,35)(H,31,37)/t18-,20?/m1/s1
InChIKeyMSMILEXWBYORDK-QSVWIEALSA-N
MW596.58 g/mol
LogP4.51
Rot. Bonds10

About 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-oxooxolan-3-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-oxooxolan-3-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 89036362) has the molecular formula C27H35Cl2N5O4S and a molecular weight of 596.58 g/mol. Its IUPAC name is 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-oxooxolan-3-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-oxooxolan-3-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID89036362
Molecular FormulaC27H35Cl2N5O4S
Molecular Weight596.58 g/mol
Exact Mass595.18
IUPAC Name2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-oxooxolan-3-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NCC2CCOC2=O)CC1
InChIInChI=1S/C27H35Cl2N5O4S/c1-17-13-22(28)32-24(29)23(17)25(35)30-8-3-18(2)33-9-4-21(5-10-33)34(15-19-7-12-39-16-19)27(37)31-14-20-6-11-38-26(20)36/h7,12-13,16,18,20-21H,3-6,8-11,14-15H2,1-2H3,(H,30,35)(H,31,37)/t18-,20?/m1/s1
InChIKeyMSMILEXWBYORDK-QSVWIEALSA-N
XLogP4.51
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.58
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-oxooxolan-3-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-oxooxolan-3-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 89036362) is 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-oxooxolan-3-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-oxooxolan-3-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-oxooxolan-3-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NCC2CCOC2=O)CC1.
What is the InChIKey of 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-oxooxolan-3-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is MSMILEXWBYORDK-QSVWIEALSA-N. The full InChI is InChI=1S/C27H35Cl2N5O4S/c1-17-13-22(28)32-24(29)23(17)25(35)30-8-3-18(2)33-9-4-21(5-10-33)34(15-19-7-12-39-16-19)27(37)31-14-20-6-11-38-26(20)36/h7,12-13,16,18,20-21H,3-6,8-11,14-15H2,1-2H3,(H,30,35)(H,31,37)/t18-,20?/m1/s1.
What are the key properties of 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-oxooxolan-3-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-oxooxolan-3-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 596.58 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-oxooxolan-3-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 89036362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).