(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide

C18H18ClN5O2S — CID 8858713

IUPAC(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)Sc2nnnn2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H18ClN5O2S/c1-12(17(25)20-11-13-6-8-16(26-2)9-7-13)27-18-21-22-23-24(18)15-5-3-4-14(19)10-15/h3-10,12H,11H2,1-2H3,(H,20,25)/t12-/m0/s1
InChIKeyCGDLHUXHNLQEGO-LBPRGKRZSA-N
MW403.90 g/mol
LogP3.12
Rot. Bonds7

About (2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide

(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 8858713) has the molecular formula C18H18ClN5O2S and a molecular weight of 403.90 g/mol. Its IUPAC name is (2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID8858713
Molecular FormulaC18H18ClN5O2S
Molecular Weight403.90 g/mol
Exact Mass403.09
IUPAC Name(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)Sc2nnnn2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H18ClN5O2S/c1-12(17(25)20-11-13-6-8-16(26-2)9-7-13)27-18-21-22-23-24(18)15-5-3-4-14(19)10-15/h3-10,12H,11H2,1-2H3,(H,20,25)/t12-/m0/s1
InChIKeyCGDLHUXHNLQEGO-LBPRGKRZSA-N
XLogP3.12
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.90
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[(4-methoxyphenyl)methyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8684400
N-[(4-methylphenyl)methyl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234847
(2R)-N-[(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 2080305
(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 8682781
(2S)-N-[(4-methylphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 9274463
(2R)-N-(4-methoxyphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464589
(2S)-N-(4-methoxyphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464587
(2R)-N-(2,5-dichlorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2618637
(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 9061759
N-[(3,4-dimethoxyphenyl)methyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500537
(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 8859040
(2S)-N-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464728

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide (CID 8858713) is (2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)[C@H](C)Sc2nnnn2-c2cccc(Cl)c2)cc1.
What is the InChIKey of (2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is CGDLHUXHNLQEGO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClN5O2S/c1-12(17(25)20-11-13-6-8-16(26-2)9-7-13)27-18-21-22-23-24(18)15-5-3-4-14(19)10-15/h3-10,12H,11H2,1-2H3,(H,20,25)/t12-/m0/s1.
What are the key properties of (2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide?
(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 403.90 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 8858713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).