6-cyano-N-[(3R)-3-[4-[(N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

C27H37N7OS — CID 89014931

IUPAC6-cyano-N-[(3R)-3-[4-[(N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCc1cc(C#N)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)/C(N)=N/C2CC2)CC1
InChIInChI=1S/C27H37N7OS/c1-18-14-23(15-28)31-20(3)25(18)26(35)30-10-6-19(2)33-11-7-24(8-12-33)34(16-21-9-13-36-17-21)27(29)32-22-4-5-22/h9,13-14,17,19,22,24H,4-8,10-12,16H2,1-3H3,(H2,29,32)(H,30,35)/t19-/m1/s1
InChIKeyLELSVGLXUPZAQF-LJQANCHMSA-N
MW507.71 g/mol
LogP3.58
Rot. Bonds9

About 6-cyano-N-[(3R)-3-[4-[(N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

6-cyano-N-[(3R)-3-[4-[(N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 89014931) has the molecular formula C27H37N7OS and a molecular weight of 507.71 g/mol. Its IUPAC name is 6-cyano-N-[(3R)-3-[4-[(N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[(3R)-3-[4-[(N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
PubChem CID89014931
Molecular FormulaC27H37N7OS
Molecular Weight507.71 g/mol
Exact Mass507.28
IUPAC Name6-cyano-N-[(3R)-3-[4-[(N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCc1cc(C#N)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)/C(N)=N/C2CC2)CC1
InChIInChI=1S/C27H37N7OS/c1-18-14-23(15-28)31-20(3)25(18)26(35)30-10-6-19(2)33-11-7-24(8-12-33)34(16-21-9-13-36-17-21)27(29)32-22-4-5-22/h9,13-14,17,19,22,24H,4-8,10-12,16H2,1-3H3,(H2,29,32)(H,30,35)/t19-/m1/s1
InChIKeyLELSVGLXUPZAQF-LJQANCHMSA-N
XLogP3.58
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.71
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[(3R)-3-[4-[(N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-cyano-N-[(3R)-3-[4-[(N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 89014931) is 6-cyano-N-[(3R)-3-[4-[(N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 6-cyano-N-[(3R)-3-[4-[(N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-cyano-N-[(3R)-3-[4-[(N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is Cc1cc(C#N)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)/C(N)=N/C2CC2)CC1.
What is the InChIKey of 6-cyano-N-[(3R)-3-[4-[(N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is LELSVGLXUPZAQF-LJQANCHMSA-N. The full InChI is InChI=1S/C27H37N7OS/c1-18-14-23(15-28)31-20(3)25(18)26(35)30-10-6-19(2)33-11-7-24(8-12-33)34(16-21-9-13-36-17-21)27(29)32-22-4-5-22/h9,13-14,17,19,22,24H,4-8,10-12,16H2,1-3H3,(H2,29,32)(H,30,35)/t19-/m1/s1.
What are the key properties of 6-cyano-N-[(3R)-3-[4-[(N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
6-cyano-N-[(3R)-3-[4-[(N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 507.71 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[(3R)-3-[4-[(N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 89014931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).