N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C25H28FN5O3S — CID 43046568

IUPACN-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(NC(=O)NC(=O)C(C)Sc2nnc(-c3ccc(F)cc3)n2CC2CCCO2)c(C)c1
InChIInChI=1S/C25H28FN5O3S/c1-15-6-11-21(16(2)13-15)27-24(33)28-23(32)17(3)35-25-30-29-22(18-7-9-19(26)10-8-18)31(25)14-20-5-4-12-34-20/h6-11,13,17,20H,4-5,12,14H2,1-3H3,(H2,27,28,32,33)
InChIKeyMEKMEBWYTCCZLS-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.71
Rot. Bonds7

About N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 43046568) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID43046568
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC NameN-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(NC(=O)NC(=O)C(C)Sc2nnc(-c3ccc(F)cc3)n2CC2CCCO2)c(C)c1
InChIInChI=1S/C25H28FN5O3S/c1-15-6-11-21(16(2)13-15)27-24(33)28-23(32)17(3)35-25-30-29-22(18-7-9-19(26)10-8-18)31(25)14-20-5-4-12-34-20/h6-11,13,17,20H,4-5,12,14H2,1-3H3,(H2,27,28,32,33)
InChIKeyMEKMEBWYTCCZLS-UHFFFAOYSA-N
XLogP4.71
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-cyclopropyl-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7252263
(2S)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 30603410
N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46623063
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40986561
2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 16537662
(2R)-N-carbamoyl-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7758042
(2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41214700
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 55541524
N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24557730
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 42986725
N-(1,3-benzothiazol-2-yl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55753953
(2S)-N-(2-methyl-4-nitrophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25319959

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 43046568) is N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(NC(=O)NC(=O)C(C)Sc2nnc(-c3ccc(F)cc3)n2CC2CCCO2)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is MEKMEBWYTCCZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-15-6-11-21(16(2)13-15)27-24(33)28-23(32)17(3)35-25-30-29-22(18-7-9-19(26)10-8-18)31(25)14-20-5-4-12-34-20/h6-11,13,17,20H,4-5,12,14H2,1-3H3,(H2,27,28,32,33).
What are the key properties of N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 497.60 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 43046568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).