6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(2-pyridin-2-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C29H36ClN5O2S — CID 59590691

IUPAC6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(2-pyridin-2-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Cc2ccccn2)CC1
InChIInChI=1S/C29H36ClN5O2S/c1-20-16-26(30)33-22(3)28(20)29(37)32-12-7-21(2)34-13-8-25(9-14-34)35(18-23-10-15-38-19-23)27(36)17-24-6-4-5-11-31-24/h4-6,10-11,15-16,19,21,25H,7-9,12-14,17-18H2,1-3H3,(H,32,37)/t21-/m1/s1
InChIKeyHPCQGPRWXLYIQW-OAQYLSRUSA-N
MW554.16 g/mol
LogP5.05
Rot. Bonds10

About 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(2-pyridin-2-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(2-pyridin-2-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 59590691) has the molecular formula C29H36ClN5O2S and a molecular weight of 554.16 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(2-pyridin-2-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(2-pyridin-2-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID59590691
Molecular FormulaC29H36ClN5O2S
Molecular Weight554.16 g/mol
Exact Mass553.23
IUPAC Name6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(2-pyridin-2-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Cc2ccccn2)CC1
InChIInChI=1S/C29H36ClN5O2S/c1-20-16-26(30)33-22(3)28(20)29(37)32-12-7-21(2)34-13-8-25(9-14-34)35(18-23-10-15-38-19-23)27(36)17-24-6-4-5-11-31-24/h4-6,10-11,15-16,19,21,25H,7-9,12-14,17-18H2,1-3H3,(H,32,37)/t21-/m1/s1
InChIKeyHPCQGPRWXLYIQW-OAQYLSRUSA-N
XLogP5.05
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.16
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(2-pyridin-2-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(2-pyridin-2-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 59590691) is 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(2-pyridin-2-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(2-pyridin-2-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(2-pyridin-2-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Cc2ccccn2)CC1.
What is the InChIKey of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(2-pyridin-2-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is HPCQGPRWXLYIQW-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H36ClN5O2S/c1-20-16-26(30)33-22(3)28(20)29(37)32-12-7-21(2)34-13-8-25(9-14-34)35(18-23-10-15-38-19-23)27(36)17-24-6-4-5-11-31-24/h4-6,10-11,15-16,19,21,25H,7-9,12-14,17-18H2,1-3H3,(H,32,37)/t21-/m1/s1.
What are the key properties of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(2-pyridin-2-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(2-pyridin-2-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 554.16 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(2-pyridin-2-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 59590691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).