(2S)-N-(cyclohexylcarbamoyl)-2-(7H-purin-8-ylsulfanyl)propanamide

C15H20N6O2S — CID 99786597

IUPAC(2S)-N-(cyclohexylcarbamoyl)-2-(7H-purin-8-ylsulfanyl)propanamide
SMILESC[C@H](Sc1nc2ncncc2[nH]1)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C15H20N6O2S/c1-9(24-15-19-11-7-16-8-17-12(11)20-15)13(22)21-14(23)18-10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,16,17,19,20)(H2,18,21,22,23)/t9-/m0/s1
InChIKeyTWDGJYMPHHBVLR-VIFPVBQESA-N
MW348.43 g/mol
LogP1.99
Rot. Bonds4

About (2S)-N-(cyclohexylcarbamoyl)-2-(7H-purin-8-ylsulfanyl)propanamide

(2S)-N-(cyclohexylcarbamoyl)-2-(7H-purin-8-ylsulfanyl)propanamide (PubChem CID 99786597) has the molecular formula C15H20N6O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is (2S)-N-(cyclohexylcarbamoyl)-2-(7H-purin-8-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(cyclohexylcarbamoyl)-2-(7H-purin-8-ylsulfanyl)propanamide
PubChem CID99786597
Molecular FormulaC15H20N6O2S
Molecular Weight348.43 g/mol
Exact Mass348.14
IUPAC Name(2S)-N-(cyclohexylcarbamoyl)-2-(7H-purin-8-ylsulfanyl)propanamide
SMILESC[C@H](Sc1nc2ncncc2[nH]1)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C15H20N6O2S/c1-9(24-15-19-11-7-16-8-17-12(11)20-15)13(22)21-14(23)18-10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,16,17,19,20)(H2,18,21,22,23)/t9-/m0/s1
InChIKeyTWDGJYMPHHBVLR-VIFPVBQESA-N
XLogP1.99
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 41037874
N-(cyclopentylcarbamoyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 17449953
(2R)-N-cyclohexyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135905211
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopentylpropanamide
CID 2627561
(2S)-N-(cyclohexylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135897412
(2R)-N-cyclopentyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 2085547
(2S)-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide
CID 7624566
(2R)-N-(cyclohexylcarbamoyl)-2-methylsulfanylpropanamide
CID 94157804
(2R)-N-(cyclopentylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 8736919
(2R)-N-(cyclohexylcarbamoyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7887310
(2R)-N-(cyclohexylcarbamoyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7557489
(2S)-N-(cyclopropylcarbamoyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide
CID 25311321

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclohexylcarbamoyl)-2-(7H-purin-8-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(cyclohexylcarbamoyl)-2-(7H-purin-8-ylsulfanyl)propanamide (CID 99786597) is (2S)-N-(cyclohexylcarbamoyl)-2-(7H-purin-8-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(cyclohexylcarbamoyl)-2-(7H-purin-8-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(cyclohexylcarbamoyl)-2-(7H-purin-8-ylsulfanyl)propanamide is C[C@H](Sc1nc2ncncc2[nH]1)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of (2S)-N-(cyclohexylcarbamoyl)-2-(7H-purin-8-ylsulfanyl)propanamide?
The InChIKey is TWDGJYMPHHBVLR-VIFPVBQESA-N. The full InChI is InChI=1S/C15H20N6O2S/c1-9(24-15-19-11-7-16-8-17-12(11)20-15)13(22)21-14(23)18-10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,16,17,19,20)(H2,18,21,22,23)/t9-/m0/s1.
What are the key properties of (2S)-N-(cyclohexylcarbamoyl)-2-(7H-purin-8-ylsulfanyl)propanamide?
(2S)-N-(cyclohexylcarbamoyl)-2-(7H-purin-8-ylsulfanyl)propanamide has a molecular weight of 348.43 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclohexylcarbamoyl)-2-(7H-purin-8-ylsulfanyl)propanamide is sourced from PubChem (CID 99786597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).