(2S)-N-carbamoyl-3-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbutanamide

C14H18N6O2S — CID 9407764

IUPAC(2S)-N-carbamoyl-3-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbutanamide
SMILESCc1ccc(-n2nnnc2S[C@H](C(=O)NC(N)=O)C(C)C)cc1
InChIInChI=1S/C14H18N6O2S/c1-8(2)11(12(21)16-13(15)22)23-14-17-18-19-20(14)10-6-4-9(3)5-7-10/h4-8,11H,1-3H3,(H3,15,16,21,22)/t11-/m0/s1
InChIKeyPSVCBFFZXFLENG-NSHDSACASA-N
MW334.41 g/mol
LogP1.28
Rot. Bonds5

About (2S)-N-carbamoyl-3-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbutanamide

(2S)-N-carbamoyl-3-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbutanamide (PubChem CID 9407764) has the molecular formula C14H18N6O2S and a molecular weight of 334.41 g/mol. Its IUPAC name is (2S)-N-carbamoyl-3-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbutanamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-3-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbutanamide
PubChem CID9407764
Molecular FormulaC14H18N6O2S
Molecular Weight334.41 g/mol
Exact Mass334.12
IUPAC Name(2S)-N-carbamoyl-3-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbutanamide
SMILESCc1ccc(-n2nnnc2S[C@H](C(=O)NC(N)=O)C(C)C)cc1
InChIInChI=1S/C14H18N6O2S/c1-8(2)11(12(21)16-13(15)22)23-14-17-18-19-20(14)10-6-4-9(3)5-7-10/h4-8,11H,1-3H3,(H3,15,16,21,22)/t11-/m0/s1
InChIKeyPSVCBFFZXFLENG-NSHDSACASA-N
XLogP1.28
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-carbamoyl-3-methylbutanamide
CID 7455452
(2S)-N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 41312479
(2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-carbamoyl-3-methylbutanamide
CID 27046259
(2R)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanoate
CID 9484215
N-carbamoyl-3-methyl-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 112782200
(2R)-N-(4-acetamidophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464631
(2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7474000
N-[(2R)-3-methylbutan-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 9407683
(2R)-1-(4-ethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 9407742
(2R)-N-(4-cyanophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9407792
1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one
CID 91248510
(2S)-N-carbamoyl-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 40942580

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-3-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbutanamide?
The IUPAC name of (2S)-N-carbamoyl-3-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbutanamide (CID 9407764) is (2S)-N-carbamoyl-3-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbutanamide.
What is the SMILES notation for (2S)-N-carbamoyl-3-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbutanamide?
The canonical SMILES for (2S)-N-carbamoyl-3-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbutanamide is Cc1ccc(-n2nnnc2S[C@H](C(=O)NC(N)=O)C(C)C)cc1.
What is the InChIKey of (2S)-N-carbamoyl-3-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbutanamide?
The InChIKey is PSVCBFFZXFLENG-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N6O2S/c1-8(2)11(12(21)16-13(15)22)23-14-17-18-19-20(14)10-6-4-9(3)5-7-10/h4-8,11H,1-3H3,(H3,15,16,21,22)/t11-/m0/s1.
What are the key properties of (2S)-N-carbamoyl-3-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbutanamide?
(2S)-N-carbamoyl-3-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbutanamide has a molecular weight of 334.41 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-carbamoyl-3-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbutanamide is sourced from PubChem (CID 9407764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).