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

C22H31ClN4OS — CID 86629522

IUPAC6-chloro-2,4-dimethyl-N-[(3R)-3-[4-(thiophen-3-ylmethylamino)piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(NCc2ccsc2)CC1
InChIInChI=1S/C22H31ClN4OS/c1-15-12-20(23)26-17(3)21(15)22(28)24-8-4-16(2)27-9-5-19(6-10-27)25-13-18-7-11-29-14-18/h7,11-12,14,16,19,25H,4-6,8-10,13H2,1-3H3,(H,24,28)/t16-/m1/s1
InChIKeyDRHXZZNVJLPWRV-MRXNPFEDSA-N
MW435.04 g/mol
LogP4.18
Rot. Bonds8

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

6-chloro-2,4-dimethyl-N-[(3R)-3-[4-(thiophen-3-ylmethylamino)piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 86629522) has the molecular formula C22H31ClN4OS and a molecular weight of 435.04 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-(thiophen-3-ylmethylamino)piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2,4-dimethyl-N-[(3R)-3-[4-(thiophen-3-ylmethylamino)piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID86629522
Molecular FormulaC22H31ClN4OS
Molecular Weight435.04 g/mol
Exact Mass434.19
IUPAC Name6-chloro-2,4-dimethyl-N-[(3R)-3-[4-(thiophen-3-ylmethylamino)piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(NCc2ccsc2)CC1
InChIInChI=1S/C22H31ClN4OS/c1-15-12-20(23)26-17(3)21(15)22(28)24-8-4-16(2)27-9-5-19(6-10-27)25-13-18-7-11-29-14-18/h7,11-12,14,16,19,25H,4-6,8-10,13H2,1-3H3,(H,24,28)/t16-/m1/s1
InChIKeyDRHXZZNVJLPWRV-MRXNPFEDSA-N
XLogP4.18
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.04
LogP ≤ 54.18
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-(thiophen-3-ylmethylamino)piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-(thiophen-3-ylmethylamino)piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 86629522) is 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-(thiophen-3-ylmethylamino)piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-(thiophen-3-ylmethylamino)piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-(thiophen-3-ylmethylamino)piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(NCc2ccsc2)CC1.
What is the InChIKey of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-(thiophen-3-ylmethylamino)piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is DRHXZZNVJLPWRV-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H31ClN4OS/c1-15-12-20(23)26-17(3)21(15)22(28)24-8-4-16(2)27-9-5-19(6-10-27)25-13-18-7-11-29-14-18/h7,11-12,14,16,19,25H,4-6,8-10,13H2,1-3H3,(H,24,28)/t16-/m1/s1.
What are the key properties of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-(thiophen-3-ylmethylamino)piperidin-1-yl]butyl]pyridine-3-carboxamide?
6-chloro-2,4-dimethyl-N-[(3R)-3-[4-(thiophen-3-ylmethylamino)piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 435.04 g/mol, XLogP of 4.18, 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-(thiophen-3-ylmethylamino)piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 86629522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).