(2S)-N-[(3-fluorophenyl)methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylpropanamide

C18H18FN5O2S — CID 8537183

IUPAC(2S)-N-[(3-fluorophenyl)methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylpropanamide
SMILESC[C@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C18H18FN5O2S/c1-12(17(26)23(2)11-13-4-3-5-14(19)10-13)27-18-20-21-22-24(18)15-6-8-16(25)9-7-15/h3-10,12,25H,11H2,1-2H3/t12-/m0/s1
InChIKeyMFKDZOZHKXMVEZ-LBPRGKRZSA-N
MW387.44 g/mol
LogP2.65
Rot. Bonds6

About (2S)-N-[(3-fluorophenyl)methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylpropanamide

(2S)-N-[(3-fluorophenyl)methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylpropanamide (PubChem CID 8537183) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S)-N-[(3-fluorophenyl)methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(3-fluorophenyl)methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylpropanamide
PubChem CID8537183
Molecular FormulaC18H18FN5O2S
Molecular Weight387.44 g/mol
Exact Mass387.12
IUPAC Name(2S)-N-[(3-fluorophenyl)methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylpropanamide
SMILESC[C@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C18H18FN5O2S/c1-12(17(26)23(2)11-13-4-3-5-14(19)10-13)27-18-20-21-22-24(18)15-6-8-16(25)9-7-15/h3-10,12,25H,11H2,1-2H3/t12-/m0/s1
InChIKeyMFKDZOZHKXMVEZ-LBPRGKRZSA-N
XLogP2.65
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 7474072
(2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 8522199
(2R)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylpropanamide
CID 7769800
(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8528703
(2S)-N-benzyl-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7646715
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 43028353
(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8569133
(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8522942
(2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8521331
N,N-dimethyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 17398164
(2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N,3-trimethylbutanamide
CID 94669729
(2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylpropanamide
CID 41312485

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-fluorophenyl)methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylpropanamide?
The IUPAC name of (2S)-N-[(3-fluorophenyl)methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylpropanamide (CID 8537183) is (2S)-N-[(3-fluorophenyl)methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylpropanamide.
What is the SMILES notation for (2S)-N-[(3-fluorophenyl)methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylpropanamide?
The canonical SMILES for (2S)-N-[(3-fluorophenyl)methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylpropanamide is C[C@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of (2S)-N-[(3-fluorophenyl)methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylpropanamide?
The InChIKey is MFKDZOZHKXMVEZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c1-12(17(26)23(2)11-13-4-3-5-14(19)10-13)27-18-20-21-22-24(18)15-6-8-16(25)9-7-15/h3-10,12,25H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-N-[(3-fluorophenyl)methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylpropanamide?
(2S)-N-[(3-fluorophenyl)methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylpropanamide has a molecular weight of 387.44 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-fluorophenyl)methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylpropanamide is sourced from PubChem (CID 8537183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).