(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide

C15H18N6OS — CID 9381473

IUPAC(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide
SMILESC[C@H](Sc1nnnn1C(C)(C)C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C15H18N6OS/c1-10(23-14-18-19-20-21(14)15(2,3)4)13(22)17-12-8-6-5-7-11(12)9-16/h5-8,10H,1-4H3,(H,17,22)/t10-/m0/s1
InChIKeyKIYDSPXDGZHTEM-JTQLQIEISA-N
MW330.42 g/mol
LogP2.42
Rot. Bonds4

About (2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide

(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide (PubChem CID 9381473) has the molecular formula C15H18N6OS and a molecular weight of 330.42 g/mol. Its IUPAC name is (2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide
PubChem CID9381473
Molecular FormulaC15H18N6OS
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC Name(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide
SMILESC[C@H](Sc1nnnn1C(C)(C)C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C15H18N6OS/c1-10(23-14-18-19-20-21(14)15(2,3)4)13(22)17-12-8-6-5-7-11(12)9-16/h5-8,10H,1-4H3,(H,17,22)/t10-/m0/s1
InChIKeyKIYDSPXDGZHTEM-JTQLQIEISA-N
XLogP2.42
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanophenyl)propanamide
CID 78559171
N-(2-cyanophenyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 46642061
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 9273307
(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanophenyl)propanamide
CID 8859071
(2S)-N-(2-cyanophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2618684
N-(2-cyanophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 43029466
(2R)-N-(2-cyanophenyl)-2-phenylsulfanylpropanamide
CID 2501567
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide
CID 46639090
N-(2-cyanophenyl)-2-methylsulfanylpropanamide
CID 47263046
(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-methylpropanamide
CID 9379297
(2S)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 7883556
(2S)-N-(2-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2649982

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide?
The IUPAC name of (2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide (CID 9381473) is (2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide.
What is the SMILES notation for (2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide?
The canonical SMILES for (2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide is C[C@H](Sc1nnnn1C(C)(C)C)C(=O)Nc1ccccc1C#N.
What is the InChIKey of (2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide?
The InChIKey is KIYDSPXDGZHTEM-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18N6OS/c1-10(23-14-18-19-20-21(14)15(2,3)4)13(22)17-12-8-6-5-7-11(12)9-16/h5-8,10H,1-4H3,(H,17,22)/t10-/m0/s1.
What are the key properties of (2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide?
(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide has a molecular weight of 330.42 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide is sourced from PubChem (CID 9381473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).