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

C28H33Cl2N5O2S — CID 15942212

IUPAC2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-pyridin-3-ylacetyl)-(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)Cc2cccnc2)CC1
InChIInChI=1S/C28H33Cl2N5O2S/c1-19-14-24(29)33-27(30)26(19)28(37)32-10-5-20(2)34-11-6-23(7-12-34)35(17-22-8-13-38-18-22)25(36)15-21-4-3-9-31-16-21/h3-4,8-9,13-14,16,18,20,23H,5-7,10-12,15,17H2,1-2H3,(H,32,37)/t20-/m1/s1
InChIKeyJOCKWVTZJYAEAQ-HXUWFJFHSA-N
MW574.58 g/mol
LogP5.40
Rot. Bonds10

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

2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-pyridin-3-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 15942212) has the molecular formula C28H33Cl2N5O2S and a molecular weight of 574.58 g/mol. Its IUPAC name is 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-pyridin-3-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-pyridin-3-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID15942212
Molecular FormulaC28H33Cl2N5O2S
Molecular Weight574.58 g/mol
Exact Mass573.17
IUPAC Name2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-pyridin-3-ylacetyl)-(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)Cc2cccnc2)CC1
InChIInChI=1S/C28H33Cl2N5O2S/c1-19-14-24(29)33-27(30)26(19)28(37)32-10-5-20(2)34-11-6-23(7-12-34)35(17-22-8-13-38-18-22)25(36)15-21-4-3-9-31-16-21/h3-4,8-9,13-14,16,18,20,23H,5-7,10-12,15,17H2,1-2H3,(H,32,37)/t20-/m1/s1
InChIKeyJOCKWVTZJYAEAQ-HXUWFJFHSA-N
XLogP5.40
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 55.40
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 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-pyridin-3-ylacetyl)-(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-pyridin-3-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 15942212) is 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-pyridin-3-ylacetyl)-(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-pyridin-3-ylacetyl)-(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-pyridin-3-ylacetyl)-(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)Cc2cccnc2)CC1.
What is the InChIKey of 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-pyridin-3-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is JOCKWVTZJYAEAQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H33Cl2N5O2S/c1-19-14-24(29)33-27(30)26(19)28(37)32-10-5-20(2)34-11-6-23(7-12-34)35(17-22-8-13-38-18-22)25(36)15-21-4-3-9-31-16-21/h3-4,8-9,13-14,16,18,20,23H,5-7,10-12,15,17H2,1-2H3,(H,32,37)/t20-/m1/s1.
What are the key properties of 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-pyridin-3-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-pyridin-3-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-pyridin-3-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 15942212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).