(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

C20H18N6O2S2 — CID 2618602

IUPAC(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
SMILESCOc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C20H18N6O2S2/c1-13(18(27)22-19-21-17(12-29-19)14-6-4-3-5-7-14)30-20-23-24-25-26(20)15-8-10-16(28-2)11-9-15/h3-13H,1-2H3,(H,21,22,27)/t13-/m0/s1
InChIKeyCFNSUIFOPASAJA-ZDUSSCGKSA-N
MW438.54 g/mol
LogP3.91
Rot. Bonds7

About (2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (PubChem CID 2618602) has the molecular formula C20H18N6O2S2 and a molecular weight of 438.54 g/mol. Its IUPAC name is (2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
PubChem CID2618602
Molecular FormulaC20H18N6O2S2
Molecular Weight438.54 g/mol
Exact Mass438.09
IUPAC Name(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
SMILESCOc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C20H18N6O2S2/c1-13(18(27)22-19-21-17(12-29-19)14-6-4-3-5-7-14)30-20-23-24-25-26(20)15-8-10-16(28-2)11-9-15/h3-13H,1-2H3,(H,21,22,27)/t13-/m0/s1
InChIKeyCFNSUIFOPASAJA-ZDUSSCGKSA-N
XLogP3.91
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 2618654
(2S)-N-benzhydryl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 40941826
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-2-ylpropanamide
CID 18289109
(2S)-N-(2-chlorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464745
(2S)-N-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464728
(2S)-N-(2-cyanophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2618684
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4013035
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 112776213
N-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500522
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 7977672
N-(1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51203335
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 16569702

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (CID 2618602) is (2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is COc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of (2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is CFNSUIFOPASAJA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18N6O2S2/c1-13(18(27)22-19-21-17(12-29-19)14-6-4-3-5-7-14)30-20-23-24-25-26(20)15-8-10-16(28-2)11-9-15/h3-13H,1-2H3,(H,21,22,27)/t13-/m0/s1.
What are the key properties of (2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 438.54 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 2618602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).