(3S)-1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(furan-2-yl)-4-phenylbutan-1-one

C21H25N5O2 — CID 126454260

IUPAC(3S)-1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(furan-2-yl)-4-phenylbutan-1-one
SMILESNc1n[nH]c(C2CCN(C(=O)C[C@H](Cc3ccccc3)c3ccco3)CC2)n1
InChIInChI=1S/C21H25N5O2/c22-21-23-20(24-25-21)16-8-10-26(11-9-16)19(27)14-17(18-7-4-12-28-18)13-15-5-2-1-3-6-15/h1-7,12,16-17H,8-11,13-14H2,(H3,22,23,24,25)/t17-/m0/s1
InChIKeyQSLAFXNWBJSFKY-KRWDZBQOSA-N
MW379.46 g/mol
LogP3.10
Rot. Bonds6

About (3S)-1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(furan-2-yl)-4-phenylbutan-1-one

(3S)-1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(furan-2-yl)-4-phenylbutan-1-one (PubChem CID 126454260) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (3S)-1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(furan-2-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(furan-2-yl)-4-phenylbutan-1-one
PubChem CID126454260
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(3S)-1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(furan-2-yl)-4-phenylbutan-1-one
SMILESNc1n[nH]c(C2CCN(C(=O)C[C@H](Cc3ccccc3)c3ccco3)CC2)n1
InChIInChI=1S/C21H25N5O2/c22-21-23-20(24-25-21)16-8-10-26(11-9-16)19(27)14-17(18-7-4-12-28-18)13-15-5-2-1-3-6-15/h1-7,12,16-17H,8-11,13-14H2,(H3,22,23,24,25)/t17-/m0/s1
InChIKeyQSLAFXNWBJSFKY-KRWDZBQOSA-N
XLogP3.10
TPSA101.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(3R)-1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(furan-2-yl)-4-phenylbutan-1-one
CID 126454261
3-(furan-2-yl)-1-morpholin-4-yl-4-phenylbutan-1-one
CID 131907306
3-(furan-2-yl)-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-phenylbutan-1-one
CID 91778220
1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-3-(furan-2-yl)-3-phenylpropan-1-one
CID 131948781
8-[(3R)-3-(furan-2-yl)-4-phenylbutanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
CID 95895519
(5R,6S)-6-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-5-phenylmorpholin-3-one
CID 134703018
3-(furan-2-yl)-3-phenyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 50954754
2-[1-(3,4-diphenylbutanoyl)piperidin-4-yl]acetic acid
CID 119178891
1-[(3R)-3-aminopyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride
CID 119411312
1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethanone
CID 119058538
1-[4-(aminomethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one
CID 119423610
2-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-6-methylpyran-4-one
CID 118780734

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(furan-2-yl)-4-phenylbutan-1-one?
The IUPAC name of (3S)-1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(furan-2-yl)-4-phenylbutan-1-one (CID 126454260) is (3S)-1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(furan-2-yl)-4-phenylbutan-1-one.
What is the SMILES notation for (3S)-1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(furan-2-yl)-4-phenylbutan-1-one?
The canonical SMILES for (3S)-1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(furan-2-yl)-4-phenylbutan-1-one is Nc1n[nH]c(C2CCN(C(=O)C[C@H](Cc3ccccc3)c3ccco3)CC2)n1.
What is the InChIKey of (3S)-1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(furan-2-yl)-4-phenylbutan-1-one?
The InChIKey is QSLAFXNWBJSFKY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N5O2/c22-21-23-20(24-25-21)16-8-10-26(11-9-16)19(27)14-17(18-7-4-12-28-18)13-15-5-2-1-3-6-15/h1-7,12,16-17H,8-11,13-14H2,(H3,22,23,24,25)/t17-/m0/s1.
What are the key properties of (3S)-1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(furan-2-yl)-4-phenylbutan-1-one?
(3S)-1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(furan-2-yl)-4-phenylbutan-1-one has a molecular weight of 379.46 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(furan-2-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 126454260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).