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

C25H32N6O3S — CID 43046854

IUPACN-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(NC(=O)NC(=O)C(C)Sc2nnc(N3CCC(C)CC3)n2Cc2ccco2)c(C)c1
InChIInChI=1S/C25H32N6O3S/c1-16-9-11-30(12-10-16)24-28-29-25(31(24)15-20-6-5-13-34-20)35-19(4)22(32)27-23(33)26-21-8-7-17(2)14-18(21)3/h5-8,13-14,16,19H,9-12,15H2,1-4H3,(H2,26,27,32,33)
InChIKeyRIZBPTCAUQOVRN-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.60
Rot. Bonds7

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

N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 43046854) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID43046854
Molecular FormulaC25H32N6O3S
Molecular Weight496.64 g/mol
Exact Mass496.23
IUPAC NameN-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(NC(=O)NC(=O)C(C)Sc2nnc(N3CCC(C)CC3)n2Cc2ccco2)c(C)c1
InChIInChI=1S/C25H32N6O3S/c1-16-9-11-30(12-10-16)24-28-29-25(31(24)15-20-6-5-13-34-20)35-19(4)22(32)27-23(33)26-21-8-7-17(2)14-18(21)3/h5-8,13-14,16,19H,9-12,15H2,1-4H3,(H2,26,27,32,33)
InChIKeyRIZBPTCAUQOVRN-UHFFFAOYSA-N
XLogP4.60
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(ethylcarbamoyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42930906
N-(2,6-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46694104
N-(4-chloro-2-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55496790
2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 46688801
2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 42930934
2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 46694060
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 46694059
N-(2,5-difluorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 75657955
4-[2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide
CID 55495521
N-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42930935
(2S)-2-[[4-(furan-2-ylmethyl)-5-[(3S)-3-methylpiperidin-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42436460
5-[1-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 55563264

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 43046854) is N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(NC(=O)NC(=O)C(C)Sc2nnc(N3CCC(C)CC3)n2Cc2ccco2)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is RIZBPTCAUQOVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-16-9-11-30(12-10-16)24-28-29-25(31(24)15-20-6-5-13-34-20)35-19(4)22(32)27-23(33)26-21-8-7-17(2)14-18(21)3/h5-8,13-14,16,19H,9-12,15H2,1-4H3,(H2,26,27,32,33).
What are the key properties of N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 496.64 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 43046854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).