(2S)-N-(3-cyanothiophen-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

C17H16N6OS2 — CID 9306742

IUPAC(2S)-N-(3-cyanothiophen-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1cccc(C)c1-n1nnnc1S[C@@H](C)C(=O)Nc1sccc1C#N
InChIInChI=1S/C17H16N6OS2/c1-10-5-4-6-11(2)14(10)23-17(20-21-22-23)26-12(3)15(24)19-16-13(9-18)7-8-25-16/h4-8,12H,1-3H3,(H,19,24)/t12-/m0/s1
InChIKeyTUACPQGHXVXBBV-LBPRGKRZSA-N
MW384.49 g/mol
LogP3.33
Rot. Bonds5

About (2S)-N-(3-cyanothiophen-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

(2S)-N-(3-cyanothiophen-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 9306742) has the molecular formula C17H16N6OS2 and a molecular weight of 384.49 g/mol. Its IUPAC name is (2S)-N-(3-cyanothiophen-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3-cyanothiophen-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID9306742
Molecular FormulaC17H16N6OS2
Molecular Weight384.49 g/mol
Exact Mass384.08
IUPAC Name(2S)-N-(3-cyanothiophen-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1cccc(C)c1-n1nnnc1S[C@@H](C)C(=O)Nc1sccc1C#N
InChIInChI=1S/C17H16N6OS2/c1-10-5-4-6-11(2)14(10)23-17(20-21-22-23)26-12(3)15(24)19-16-13(9-18)7-8-25-16/h4-8,12H,1-3H3,(H,19,24)/t12-/m0/s1
InChIKeyTUACPQGHXVXBBV-LBPRGKRZSA-N
XLogP3.33
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-cyanophenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51184709
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7532959
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7660959
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide
CID 8539017
(2R)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(1,3-thiazol-2-yl)propanamide
CID 7464575
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9306752
(2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8916727
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide
CID 51210202
(2S)-N-(3-cyanothiophen-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propanamide
CID 8972326
2-[[(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide
CID 9382904
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanenitrile
CID 51184736
N-(3-cyanothiophen-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615682

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-cyanothiophen-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(3-cyanothiophen-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 9306742) is (2S)-N-(3-cyanothiophen-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(3-cyanothiophen-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(3-cyanothiophen-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is Cc1cccc(C)c1-n1nnnc1S[C@@H](C)C(=O)Nc1sccc1C#N.
What is the InChIKey of (2S)-N-(3-cyanothiophen-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is TUACPQGHXVXBBV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16N6OS2/c1-10-5-4-6-11(2)14(10)23-17(20-21-22-23)26-12(3)15(24)19-16-13(9-18)7-8-25-16/h4-8,12H,1-3H3,(H,19,24)/t12-/m0/s1.
What are the key properties of (2S)-N-(3-cyanothiophen-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-(3-cyanothiophen-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 384.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-cyanothiophen-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 9306742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).