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

C18H25N5O3S — CID 7278034

IUPAC(2S)-N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
SMILESCOc1ccc(-c2nnc(S[C@H](C(=O)NC(N)=O)C(C)C)n2C(C)C)cc1
InChIInChI=1S/C18H25N5O3S/c1-10(2)14(16(24)20-17(19)25)27-18-22-21-15(23(18)11(3)4)12-6-8-13(26-5)9-7-12/h6-11,14H,1-5H3,(H3,19,20,24,25)/t14-/m0/s1
InChIKeyAGUXNYSQRYISHG-AWEZNQCLSA-N
MW391.50 g/mol
LogP2.85
Rot. Bonds7

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

(2S)-N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide (PubChem CID 7278034) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is (2S)-N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
PubChem CID7278034
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name(2S)-N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
SMILESCOc1ccc(-c2nnc(S[C@H](C(=O)NC(N)=O)C(C)C)n2C(C)C)cc1
InChIInChI=1S/C18H25N5O3S/c1-10(2)14(16(24)20-17(19)25)27-18-22-21-15(23(18)11(3)4)12-6-8-13(26-5)9-7-12/h6-11,14H,1-5H3,(H3,19,20,24,25)/t14-/m0/s1
InChIKeyAGUXNYSQRYISHG-AWEZNQCLSA-N
XLogP2.85
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 25386754
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7907279
(2S)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7278050
(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-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7170030
(2S)-N-carbamoyl-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 40942580
N-carbamoyl-3-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 51140589
N-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 42978169
(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7146312
3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 16577355
N-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2490819
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977053

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
The IUPAC name of (2S)-N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide (CID 7278034) is (2S)-N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
The canonical SMILES for (2S)-N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide is COc1ccc(-c2nnc(S[C@H](C(=O)NC(N)=O)C(C)C)n2C(C)C)cc1.
What is the InChIKey of (2S)-N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
The InChIKey is AGUXNYSQRYISHG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-10(2)14(16(24)20-17(19)25)27-18-22-21-15(23(18)11(3)4)12-6-8-13(26-5)9-7-12/h6-11,14H,1-5H3,(H3,19,20,24,25)/t14-/m0/s1.
What are the key properties of (2S)-N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
(2S)-N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide has a molecular weight of 391.50 g/mol, XLogP of 2.85, 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-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide is sourced from PubChem (CID 7278034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).