2-(1-benzyltetrazol-5-yl)sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide

C20H17FN6OS2 — CID 55442614

IUPAC2-(1-benzyltetrazol-5-yl)sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
SMILESCC(Sc1nnnn1Cc1ccccc1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C20H17FN6OS2/c1-13(30-20-24-25-26-27(20)11-14-5-3-2-4-6-14)18(28)23-19-22-17(12-29-19)15-7-9-16(21)10-8-15/h2-10,12-13H,11H2,1H3,(H,22,23,28)
InChIKeyJRPHMUXLOVOJHJ-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.10
Rot. Bonds7

About 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide

2-(1-benzyltetrazol-5-yl)sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 55442614) has the molecular formula C20H17FN6OS2 and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(1-benzyltetrazol-5-yl)sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID55442614
Molecular FormulaC20H17FN6OS2
Molecular Weight440.53 g/mol
Exact Mass440.09
IUPAC Name2-(1-benzyltetrazol-5-yl)sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
SMILESCC(Sc1nnnn1Cc1ccccc1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C20H17FN6OS2/c1-13(30-20-24-25-26-27(20)11-14-5-3-2-4-6-14)18(28)23-19-22-17(12-29-19)15-7-9-16(21)10-8-15/h2-10,12-13H,11H2,1H3,(H,22,23,28)
InChIKeyJRPHMUXLOVOJHJ-UHFFFAOYSA-N
XLogP4.10
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-(4-fluorophenyl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 7228846
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 23914763
(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 2618602
(2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 9465670
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-(1-benzyltetrazol-5-yl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 24520234
(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 41174114
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 51712268
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 7977672
(2R)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 94371570
2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 5243342
(2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 2412896

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide (CID 55442614) is 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide is CC(Sc1nnnn1Cc1ccccc1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is JRPHMUXLOVOJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6OS2/c1-13(30-20-24-25-26-27(20)11-14-5-3-2-4-6-14)18(28)23-19-22-17(12-29-19)15-7-9-16(21)10-8-15/h2-10,12-13H,11H2,1H3,(H,22,23,28).
What are the key properties of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide?
2-(1-benzyltetrazol-5-yl)sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 440.53 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 55442614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).