butyl N-[(2R)-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate

C25H40N4O3S — CID 130244110

IUPACbutyl N-[(2R)-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate
SMILESCCCCOC(=O)N[C@@H](CSc1ccccc1)CC(=O)N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C25H40N4O3S/c1-3-4-18-32-25(31)26-21(20-33-23-8-6-5-7-9-23)19-24(30)29-16-14-28(15-17-29)22-10-12-27(2)13-11-22/h5-9,21-22H,3-4,10-20H2,1-2H3,(H,26,31)/t21-/m1/s1
InChIKeyKOWKWHJELBDWEU-OAQYLSRUSA-N
MW476.69 g/mol
LogP3.30
Rot. Bonds10

About butyl N-[(2R)-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate

butyl N-[(2R)-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate (PubChem CID 130244110) has the molecular formula C25H40N4O3S and a molecular weight of 476.69 g/mol. Its IUPAC name is butyl N-[(2R)-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[(2R)-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate
PubChem CID130244110
Molecular FormulaC25H40N4O3S
Molecular Weight476.69 g/mol
Exact Mass476.28
IUPAC Namebutyl N-[(2R)-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate
SMILESCCCCOC(=O)N[C@@H](CSc1ccccc1)CC(=O)N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C25H40N4O3S/c1-3-4-18-32-25(31)26-21(20-33-23-8-6-5-7-9-23)19-24(30)29-16-14-28(15-17-29)22-10-12-27(2)13-11-22/h5-9,21-22H,3-4,10-20H2,1-2H3,(H,26,31)/t21-/m1/s1
InChIKeyKOWKWHJELBDWEU-OAQYLSRUSA-N
XLogP3.30
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.69
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl N-[(2R)-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl N-[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate
CID 70267467
1-(4-methylpiperazin-1-yl)-4-phenylsulfanyl-3-(propan-2-ylamino)butan-1-one
CID 21025508
benzyl N-[(2S)-4-morpholin-4-yl-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate
CID 124645577
4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-phenylsulfanylbutan-2-amine
CID 130244453
butyl N-(1-phenylethyl)carbamate
CID 571821
N-benzyl-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 110874461
1-(4-butylpiperazin-1-yl)-3,3-diphenylpropan-1-one
CID 20795205
(3R)-3-amino-1-(4-hydroxypiperidin-1-yl)-4-phenylsulfanylbutan-1-one
CID 155229480
benzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate
CID 151158685
2-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]azetidin-3-yl]propanoic acid
CID 165461626
butyl N-[1-(2,2-diphenylacetyl)piperidin-4-yl]carbamate
CID 108563754
tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate
CID 23540176

Frequently Asked Questions

What is the IUPAC name of butyl N-[(2R)-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate?
The IUPAC name of butyl N-[(2R)-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate (CID 130244110) is butyl N-[(2R)-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate.
What is the SMILES notation for butyl N-[(2R)-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate?
The canonical SMILES for butyl N-[(2R)-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate is CCCCOC(=O)N[C@@H](CSc1ccccc1)CC(=O)N1CCN(C2CCN(C)CC2)CC1.
What is the InChIKey of butyl N-[(2R)-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate?
The InChIKey is KOWKWHJELBDWEU-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H40N4O3S/c1-3-4-18-32-25(31)26-21(20-33-23-8-6-5-7-9-23)19-24(30)29-16-14-28(15-17-29)22-10-12-27(2)13-11-22/h5-9,21-22H,3-4,10-20H2,1-2H3,(H,26,31)/t21-/m1/s1.
What are the key properties of butyl N-[(2R)-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate?
butyl N-[(2R)-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate has a molecular weight of 476.69 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(2R)-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate is sourced from PubChem (CID 130244110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).