(2S)-N-(2-chloro-3-pyridinyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide

C18H19ClN6OS — CID 8997462

IUPAC(2S)-N-(2-chloro-3-pyridinyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCC(C)c1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2cccnc2Cl)cc1
InChIInChI=1S/C18H19ClN6OS/c1-11(2)13-6-8-14(9-7-13)25-18(22-23-24-25)27-12(3)17(26)21-15-5-4-10-20-16(15)19/h4-12H,1-3H3,(H,21,26)/t12-/m0/s1
InChIKeyFKGITYCUKNYQGL-LBPRGKRZSA-N
MW402.91 g/mol
LogP3.95
Rot. Bonds6

About (2S)-N-(2-chloro-3-pyridinyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide

(2S)-N-(2-chloro-3-pyridinyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 8997462) has the molecular formula C18H19ClN6OS and a molecular weight of 402.91 g/mol. Its IUPAC name is (2S)-N-(2-chloro-3-pyridinyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-3-pyridinyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID8997462
Molecular FormulaC18H19ClN6OS
Molecular Weight402.91 g/mol
Exact Mass402.10
IUPAC Name(2S)-N-(2-chloro-3-pyridinyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCC(C)c1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2cccnc2Cl)cc1
InChIInChI=1S/C18H19ClN6OS/c1-11(2)13-6-8-14(9-7-13)25-18(22-23-24-25)27-12(3)17(26)21-15-5-4-10-20-16(15)19/h4-12H,1-3H3,(H,21,26)/t12-/m0/s1
InChIKeyFKGITYCUKNYQGL-LBPRGKRZSA-N
XLogP3.95
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-naphthalen-1-yl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7561558
N-phenyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 18193854
(2S)-N-(2-chlorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464745
(2R)-N-(3-fluorophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8997445
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide
CID 16535787
(2S)-N-cyclopentyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7713686
(2R)-N-(2-chlorophenyl)-2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464828
(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 8859040
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7455244
(2S)-N-(2-chlorophenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9382865
(2S)-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
CID 8628966
(2S)-N-(5-chloro-2-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9462286

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-3-pyridinyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(2-chloro-3-pyridinyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 8997462) is (2S)-N-(2-chloro-3-pyridinyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2-chloro-3-pyridinyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2-chloro-3-pyridinyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide is CC(C)c1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2cccnc2Cl)cc1.
What is the InChIKey of (2S)-N-(2-chloro-3-pyridinyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is FKGITYCUKNYQGL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19ClN6OS/c1-11(2)13-6-8-14(9-7-13)25-18(22-23-24-25)27-12(3)17(26)21-15-5-4-10-20-16(15)19/h4-12H,1-3H3,(H,21,26)/t12-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-3-pyridinyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-(2-chloro-3-pyridinyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 402.91 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-3-pyridinyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 8997462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).