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

C18H21N5O2S2 — CID 7339458

IUPAC(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1cccc(-c2nnc(S[C@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)c1
InChIInChI=1S/C18H21N5O2S2/c1-10-11(2)26-17(19-10)20-16(24)12(3)27-18-22-21-15(23(18)4)13-7-6-8-14(9-13)25-5/h6-9,12H,1-5H3,(H,19,20,24)/t12-/m1/s1
InChIKeyYJHKVKHMUUBVPS-GFCCVEGCSA-N
MW403.53 g/mol
LogP3.68
Rot. Bonds6

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

(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7339458) has the molecular formula C18H21N5O2S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID7339458
Molecular FormulaC18H21N5O2S2
Molecular Weight403.53 g/mol
Exact Mass403.11
IUPAC Name(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1cccc(-c2nnc(S[C@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)c1
InChIInChI=1S/C18H21N5O2S2/c1-10-11(2)26-17(19-10)20-16(24)12(3)27-18-22-21-15(23(18)4)13-7-6-8-14(9-13)25-5/h6-9,12H,1-5H3,(H,19,20,24)/t12-/m1/s1
InChIKeyYJHKVKHMUUBVPS-GFCCVEGCSA-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

(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
(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
(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-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9487083
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24651656
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41020209
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
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9487042
(2R)-N-(3-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7897453
(2S)-N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1328956
N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2923954
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40932619

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (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) is (2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1cccc(-c2nnc(S[C@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)c1.
What is the InChIKey of (2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is YJHKVKHMUUBVPS-GFCCVEGCSA-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)13-7-6-8-14(9-13)25-5/h6-9,12H,1-5H3,(H,19,20,24)/t12-/m1/s1.
What are the key properties of (2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(3-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 (2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7339458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).