(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C18H21N5O2S2 — CID 9487057

IUPAC(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)cc1
InChIInChI=1S/C18H21N5O2S2/c1-10-11(2)26-17(19-10)20-16(24)12(3)27-18-22-21-15(23(18)4)13-6-8-14(25-5)9-7-13/h6-9,12H,1-5H3,(H,19,20,24)/t12-/m0/s1
InChIKeyQATXUYKBTHRNNA-LBPRGKRZSA-N
MW403.53 g/mol
LogP3.68
Rot. Bonds6

About (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 9487057) has the molecular formula C18H21N5O2S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID9487057
Molecular FormulaC18H21N5O2S2
Molecular Weight403.53 g/mol
Exact Mass403.11
IUPAC Name(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)cc1
InChIInChI=1S/C18H21N5O2S2/c1-10-11(2)26-17(19-10)20-16(24)12(3)27-18-22-21-15(23(18)4)13-6-8-14(25-5)9-7-13/h6-9,12H,1-5H3,(H,19,20,24)/t12-/m0/s1
InChIKeyQATXUYKBTHRNNA-LBPRGKRZSA-N
XLogP3.68
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7339458
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7339386
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7339379
(2R)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9456065
(2R)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8890451
N-[(1S)-1-[5-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 40932595
(2S)-N-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7812828
(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 8935017
(2S)-N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7516164
(2S)-N-(2-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2625656
(2R)-N-(5-chloro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8890501
N-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235515

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 9487057) is (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)cc1.
What is the InChIKey of (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is QATXUYKBTHRNNA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N5O2S2/c1-10-11(2)26-17(19-10)20-16(24)12(3)27-18-22-21-15(23(18)4)13-6-8-14(25-5)9-7-13/h6-9,12H,1-5H3,(H,19,20,24)/t12-/m0/s1.
What are the key properties of (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 403.53 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 9487057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).