5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]-6-(4-methylphenyl)sulfanylpyridine-3-carboxamide

C20H20N4O5S — CID 53486720

IUPAC5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]-6-(4-methylphenyl)sulfanylpyridine-3-carboxamide
SMILESCc1ccc(Sc2ncc(C(=O)NC(=O)N[C@H]3CC(O)[C@@H](CO)O3)cc2C#N)cc1
InChIInChI=1S/C20H20N4O5S/c1-11-2-4-14(5-3-11)30-19-12(8-21)6-13(9-22-19)18(27)24-20(28)23-17-7-15(26)16(10-25)29-17/h2-6,9,15-17,25-26H,7,10H2,1H3,(H2,23,24,27,28)/t15?,16-,17-/m1/s1
InChIKeyYSVNXQXVIDFOPZ-YJEKIOLLSA-N
MW428.47 g/mol
LogP1.32
Rot. Bonds5

About 5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]-6-(4-methylphenyl)sulfanylpyridine-3-carboxamide

5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]-6-(4-methylphenyl)sulfanylpyridine-3-carboxamide (PubChem CID 53486720) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]-6-(4-methylphenyl)sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]-6-(4-methylphenyl)sulfanylpyridine-3-carboxamide
PubChem CID53486720
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]-6-(4-methylphenyl)sulfanylpyridine-3-carboxamide
SMILESCc1ccc(Sc2ncc(C(=O)NC(=O)N[C@H]3CC(O)[C@@H](CO)O3)cc2C#N)cc1
InChIInChI=1S/C20H20N4O5S/c1-11-2-4-14(5-3-11)30-19-12(8-21)6-13(9-22-19)18(27)24-20(28)23-17-7-15(26)16(10-25)29-17/h2-6,9,15-17,25-26H,7,10H2,1H3,(H2,23,24,27,28)/t15?,16-,17-/m1/s1
InChIKeyYSVNXQXVIDFOPZ-YJEKIOLLSA-N
XLogP1.32
TPSA144.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(3xi)-3,5-Di-O-acetyl-N-({5-cyano-6-[(4-fluorophenyl)sulfanyl]pyridine-3-carbonyl}carbamoyl)-2-deoxy-beta-D-glycero-pentofuranosylamine
CID 53486716
(3xi)-N-({5-Cyano-6-[(4-fluorophenyl)sulfanyl]pyridine-3-carbonyl}carbamoyl)-2-deoxy-beta-D-glycero-pentofuranosylamine
CID 53486717
((2R,3S,5R)-3-acetoxy-5-(3-(5-cyano-6-(4-fluorophenylthio)nicotinoyl)ureido)tetrahydrofuran-2-yl)methyl acetate
CID 95387420
5-cyano-6-(4-fluorophenylthio)-N-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-ylcarbamoyl)nicotinamide
CID 95387421
(3xi)-3,5-Di-O-acetyl-N-{[5-cyano-6-(phenylsulfanyl)pyridine-3-carbonyl]carbamoyl}-2-deoxy-beta-D-glycero-pentofuranosylamine
CID 53486712
(3xi)-3,5-Di-O-acetyl-N-({5-cyano-6-[(4-methylphenyl)sulfanyl]pyridine-3-carbonyl}carbamoyl)-2-deoxy-beta-D-glycero-pentofuranosylamine
CID 53486713
(3xi)-3,5-Di-O-acetyl-N-({6-[(4-chlorophenyl)sulfanyl]-5-cyanopyridine-3-carbonyl}carbamoyl)-2-deoxy-beta-D-glycero-pentofuranosylamine
CID 53486714
[(2R,5R)-3-acetyloxy-5-[[6-(4-bromophenyl)sulfanyl-5-cyanopyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate
CID 53486715
(3xi)-N-({6-[(4-Chlorophenyl)sulfanyl]-5-cyanopyridine-3-carbonyl}carbamoyl)-2-deoxy-beta-D-glycero-pentofuranosylamine
CID 53486718
6-(4-bromophenyl)sulfanyl-5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]pyridine-3-carboxamide
CID 53486719
(3xi)-N-{[5-Cyano-6-(phenylsulfanyl)pyridine-3-carbonyl]carbamoyl}-2-deoxy-beta-D-glycero-pentofuranosylamine
CID 53486721
5-{2-Amino-3,5-dicyano-6-[(4-methylphenyl)sulfanyl]pyridin-4-yl}-1-[(3xi)-2-deoxy-beta-D-glycero-pentofuranosyl]pyrimidine-2,4(1H,3H)-dione
CID 53486728

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]-6-(4-methylphenyl)sulfanylpyridine-3-carboxamide?
The IUPAC name of 5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]-6-(4-methylphenyl)sulfanylpyridine-3-carboxamide (CID 53486720) is 5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]-6-(4-methylphenyl)sulfanylpyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]-6-(4-methylphenyl)sulfanylpyridine-3-carboxamide?
The canonical SMILES for 5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]-6-(4-methylphenyl)sulfanylpyridine-3-carboxamide is Cc1ccc(Sc2ncc(C(=O)NC(=O)N[C@H]3CC(O)[C@@H](CO)O3)cc2C#N)cc1.
What is the InChIKey of 5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]-6-(4-methylphenyl)sulfanylpyridine-3-carboxamide?
The InChIKey is YSVNXQXVIDFOPZ-YJEKIOLLSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-11-2-4-14(5-3-11)30-19-12(8-21)6-13(9-22-19)18(27)24-20(28)23-17-7-15(26)16(10-25)29-17/h2-6,9,15-17,25-26H,7,10H2,1H3,(H2,23,24,27,28)/t15?,16-,17-/m1/s1.
What are the key properties of 5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]-6-(4-methylphenyl)sulfanylpyridine-3-carboxamide?
5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]-6-(4-methylphenyl)sulfanylpyridine-3-carboxamide has a molecular weight of 428.47 g/mol, XLogP of 1.32, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]-6-(4-methylphenyl)sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 53486720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).