(3S)-3-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one

C17H23N5O3S — CID 129264691

IUPAC(3S)-3-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCCC[C@H](C(C)=O)[C@H](Cc1ccc(S(=O)(=O)C2CC2)nc1)c1nn[nH]n1
InChIInChI=1S/C17H23N5O3S/c1-3-4-14(11(2)23)15(17-19-21-22-20-17)9-12-5-8-16(18-10-12)26(24,25)13-6-7-13/h5,8,10,13-15H,3-4,6-7,9H2,1-2H3,(H,19,20,21,22)/t14-,15+/m1/s1
InChIKeyIFOKEPLVGJGPPO-CABCVRRESA-N
MW377.47 g/mol
LogP1.86
Rot. Bonds9

About (3S)-3-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one

(3S)-3-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (PubChem CID 129264691) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is (3S)-3-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.

Molecular Properties

Compound Name(3S)-3-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
PubChem CID129264691
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name(3S)-3-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCCC[C@H](C(C)=O)[C@H](Cc1ccc(S(=O)(=O)C2CC2)nc1)c1nn[nH]n1
InChIInChI=1S/C17H23N5O3S/c1-3-4-14(11(2)23)15(17-19-21-22-20-17)9-12-5-8-16(18-10-12)26(24,25)13-6-7-13/h5,8,10,13-15H,3-4,6-7,9H2,1-2H3,(H,19,20,21,22)/t14-,15+/m1/s1
InChIKeyIFOKEPLVGJGPPO-CABCVRRESA-N
XLogP1.86
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118505973
4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzamide
CID 122694146
3-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzamide
CID 122694189
2-methylsulfonyl-4-phenyl-3-(2H-tetrazol-5-yl)pyridine
CID 122694190
2-[2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123769824
4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzamide
CID 140751892
[N'-[2-(6-cyclopropylsulfonyl-3-pyridinyl)-4-ethyloctanoyl]carbamimidoyl] cyclopenta-1,3-diene-1-carboximidothioate
CID 142933299
acetylene;(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid;ethane;propane
CID 144957542
acetylene;2-cyclopropylsulfonyl-5-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid
CID 144957848
1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-(4-methylphenyl)propan-2-one
CID 148809497
4-[4-(2-oxopropyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide
CID 159492543
1-[2-tert-butylsulfanyl-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-3-(4-cyclopropylphenyl)propan-2-one
CID 161617043

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The IUPAC name of (3S)-3-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (CID 129264691) is (3S)-3-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.
What is the SMILES notation for (3S)-3-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The canonical SMILES for (3S)-3-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is CCC[C@H](C(C)=O)[C@H](Cc1ccc(S(=O)(=O)C2CC2)nc1)c1nn[nH]n1.
What is the InChIKey of (3S)-3-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The InChIKey is IFOKEPLVGJGPPO-CABCVRRESA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-3-4-14(11(2)23)15(17-19-21-22-20-17)9-12-5-8-16(18-10-12)26(24,25)13-6-7-13/h5,8,10,13-15H,3-4,6-7,9H2,1-2H3,(H,19,20,21,22)/t14-,15+/m1/s1.
What are the key properties of (3S)-3-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
(3S)-3-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one has a molecular weight of 377.47 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is sourced from PubChem (CID 129264691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).