(2S)-N-carbamoyl-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide

C22H25N5O3S — CID 40942580

IUPAC(2S)-N-carbamoyl-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
SMILESCOc1cccc(-c2nnc(S[C@H](C(=O)NC(N)=O)C(C)C)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C22H25N5O3S/c1-13(2)18(20(28)24-21(23)29)31-22-26-25-19(15-6-5-7-17(12-15)30-4)27(22)16-10-8-14(3)9-11-16/h5-13,18H,1-4H3,(H3,23,24,28,29)/t18-/m0/s1
InChIKeyDYAPBGQRFOMFMJ-SFHVURJKSA-N
MW439.54 g/mol
LogP3.56
Rot. Bonds7

About (2S)-N-carbamoyl-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide

(2S)-N-carbamoyl-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide (PubChem CID 40942580) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is (2S)-N-carbamoyl-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
PubChem CID40942580
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name(2S)-N-carbamoyl-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
SMILESCOc1cccc(-c2nnc(S[C@H](C(=O)NC(N)=O)C(C)C)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C22H25N5O3S/c1-13(2)18(20(28)24-21(23)29)31-22-26-25-19(15-6-5-7-17(12-15)30-4)27(22)16-10-8-14(3)9-11-16/h5-13,18H,1-4H3,(H3,23,24,28,29)/t18-/m0/s1
InChIKeyDYAPBGQRFOMFMJ-SFHVURJKSA-N
XLogP3.56
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-carbamoyl-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-carbamoyl-3-methyl-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 112782200
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 25386754
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42974431
N-carbamoyl-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782197
methyl 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 17399916
(2S)-N-carbamoyl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 40812490
(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40559935
(2S)-N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7278034
N-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631042
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977053
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18076529
N-(4-methoxyphenyl)-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810434

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
The IUPAC name of (2S)-N-carbamoyl-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide (CID 40942580) is (2S)-N-carbamoyl-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-carbamoyl-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
The canonical SMILES for (2S)-N-carbamoyl-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide is COc1cccc(-c2nnc(S[C@H](C(=O)NC(N)=O)C(C)C)n2-c2ccc(C)cc2)c1.
What is the InChIKey of (2S)-N-carbamoyl-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
The InChIKey is DYAPBGQRFOMFMJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-13(2)18(20(28)24-21(23)29)31-22-26-25-19(15-6-5-7-17(12-15)30-4)27(22)16-10-8-14(3)9-11-16/h5-13,18H,1-4H3,(H3,23,24,28,29)/t18-/m0/s1.
What are the key properties of (2S)-N-carbamoyl-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
(2S)-N-carbamoyl-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide has a molecular weight of 439.54 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-carbamoyl-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide is sourced from PubChem (CID 40942580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).