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

C24H34ClN5O2S — CID 62706110

IUPAC6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C24H34ClN5O2S/c1-16-13-21(25)28-18(3)22(16)23(31)27-9-5-17(2)29-10-6-20(7-11-29)30(24(32)26-4)14-19-8-12-33-15-19/h8,12-13,15,17,20H,5-7,9-11,14H2,1-4H3,(H,26,32)(H,27,31)/t17-/m1/s1
InChIKeyJVBGFQFFBPVDIF-QGZVFWFLSA-N
MW492.09 g/mol
LogP4.23
Rot. Bonds8

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

6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 62706110) has the molecular formula C24H34ClN5O2S and a molecular weight of 492.09 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID62706110
Molecular FormulaC24H34ClN5O2S
Molecular Weight492.09 g/mol
Exact Mass491.21
IUPAC Name6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C24H34ClN5O2S/c1-16-13-21(25)28-18(3)22(16)23(31)27-9-5-17(2)29-10-6-20(7-11-29)30(24(32)26-4)14-19-8-12-33-15-19/h8,12-13,15,17,20H,5-7,9-11,14H2,1-4H3,(H,26,32)(H,27,31)/t17-/m1/s1
InChIKeyJVBGFQFFBPVDIF-QGZVFWFLSA-N
XLogP4.23
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.09
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 62706110) is 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(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-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is CNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.
What is the InChIKey of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is JVBGFQFFBPVDIF-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H34ClN5O2S/c1-16-13-21(25)28-18(3)22(16)23(31)27-9-5-17(2)29-10-6-20(7-11-29)30(24(32)26-4)14-19-8-12-33-15-19/h8,12-13,15,17,20H,5-7,9-11,14H2,1-4H3,(H,26,32)(H,27,31)/t17-/m1/s1.
What are the key properties of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 492.09 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 62706110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).