N-(2-butan-2-ylphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C25H33N5O2S — CID 43051220

IUPACN-(2-butan-2-ylphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCC(C)c1ccccc1NC(=O)C(C)Sc1nnc(N2CCCCC2)n1Cc1ccco1
InChIInChI=1S/C25H33N5O2S/c1-4-18(2)21-12-6-7-13-22(21)26-23(31)19(3)33-25-28-27-24(29-14-8-5-9-15-29)30(25)17-20-11-10-16-32-20/h6-7,10-13,16,18-19H,4-5,8-9,14-15,17H2,1-3H3,(H,26,31)
InChIKeyOTLRFHNICIMBRW-UHFFFAOYSA-N
MW467.64 g/mol
LogP5.54
Rot. Bonds9

About N-(2-butan-2-ylphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2-butan-2-ylphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 43051220) has the molecular formula C25H33N5O2S and a molecular weight of 467.64 g/mol. Its IUPAC name is N-(2-butan-2-ylphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-butan-2-ylphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID43051220
Molecular FormulaC25H33N5O2S
Molecular Weight467.64 g/mol
Exact Mass467.24
IUPAC NameN-(2-butan-2-ylphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCC(C)c1ccccc1NC(=O)C(C)Sc1nnc(N2CCCCC2)n1Cc1ccco1
InChIInChI=1S/C25H33N5O2S/c1-4-18(2)21-12-6-7-13-22(21)26-23(31)19(3)33-25-28-27-24(29-14-8-5-9-15-29)30(25)17-20-11-10-16-32-20/h6-7,10-13,16,18-19H,4-5,8-9,14-15,17H2,1-3H3,(H,26,31)
InChIKeyOTLRFHNICIMBRW-UHFFFAOYSA-N
XLogP5.54
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-butan-2-ylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55548248
N-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55495810
4-[2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide
CID 55495521
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 16586930
N-(1,3-benzothiazol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55727680
N,N-diethyl-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 134038593
N-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42932823
N-[4-(difluoromethoxy)phenyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55495522
N-(2-chloro-5-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16961479
(2S)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 94818482
N-(1-benzylpyrrolidin-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55540338
1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 24613366

Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-ylphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-butan-2-ylphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 43051220) is N-(2-butan-2-ylphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-butan-2-ylphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-butan-2-ylphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCC(C)c1ccccc1NC(=O)C(C)Sc1nnc(N2CCCCC2)n1Cc1ccco1.
What is the InChIKey of N-(2-butan-2-ylphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is OTLRFHNICIMBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2S/c1-4-18(2)21-12-6-7-13-22(21)26-23(31)19(3)33-25-28-27-24(29-14-8-5-9-15-29)30(25)17-20-11-10-16-32-20/h6-7,10-13,16,18-19H,4-5,8-9,14-15,17H2,1-3H3,(H,26,31).
What are the key properties of N-(2-butan-2-ylphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2-butan-2-ylphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 467.64 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-ylphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 43051220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).