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

C30H41N5O3S — CID 62706109

IUPAC6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(C#N)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC2CCOCC2)CC1
InChIInChI=1S/C30H41N5O3S/c1-21-16-26(18-31)33-23(3)29(21)30(37)32-10-4-22(2)34-11-5-27(6-12-34)35(19-25-9-15-39-20-25)28(36)17-24-7-13-38-14-8-24/h9,15-16,20,22,24,27H,4-8,10-14,17,19H2,1-3H3,(H,32,37)/t22-/m1/s1
InChIKeyVQCGLGMTXRSPOQ-JOCHJYFZSA-N
MW551.76 g/mol
LogP4.45
Rot. Bonds10

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

6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 62706109) has the molecular formula C30H41N5O3S and a molecular weight of 551.76 g/mol. Its IUPAC name is 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID62706109
Molecular FormulaC30H41N5O3S
Molecular Weight551.76 g/mol
Exact Mass551.29
IUPAC Name6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(C#N)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC2CCOCC2)CC1
InChIInChI=1S/C30H41N5O3S/c1-21-16-26(18-31)33-23(3)29(21)30(37)32-10-4-22(2)34-11-5-27(6-12-34)35(19-25-9-15-39-20-25)28(36)17-24-7-13-38-14-8-24/h9,15-16,20,22,24,27H,4-8,10-14,17,19H2,1-3H3,(H,32,37)/t22-/m1/s1
InChIKeyVQCGLGMTXRSPOQ-JOCHJYFZSA-N
XLogP4.45
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.76
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 62706109) is 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1cc(C#N)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC2CCOCC2)CC1.
What is the InChIKey of 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is VQCGLGMTXRSPOQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H41N5O3S/c1-21-16-26(18-31)33-23(3)29(21)30(37)32-10-4-22(2)34-11-5-27(6-12-34)35(19-25-9-15-39-20-25)28(36)17-24-7-13-38-14-8-24/h9,15-16,20,22,24,27H,4-8,10-14,17,19H2,1-3H3,(H,32,37)/t22-/m1/s1.
What are the key properties of 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 551.76 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 62706109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).