N-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide

C18H27N3O3S — CID 113109683

IUPACN-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C18H27N3O3S/c22-18(19-17-8-14-25(23,24)15-17)21-12-10-20(11-13-21)9-4-7-16-5-2-1-3-6-16/h1-3,5-6,17H,4,7-15H2,(H,19,22)
InChIKeyNJDVUGMADLUPES-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.13
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide

N-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide (PubChem CID 113109683) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide
PubChem CID113109683
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C18H27N3O3S/c22-18(19-17-8-14-25(23,24)15-17)21-12-10-20(11-13-21)9-4-7-16-5-2-1-3-6-16/h1-3,5-6,17H,4,7-15H2,(H,19,22)
InChIKeyNJDVUGMADLUPES-UHFFFAOYSA-N
XLogP1.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-chlorophenyl)ethyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109681
N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide
CID 94017270
N-(1,1-dioxothiolan-3-yl)-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113105920
4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113107862
ethyl 1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
CID 25450718
[(3R)-1,1-dioxothiolan-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 95601653
N-(1,1-dioxothiolan-3-yl)-4-(3-methylbutyl)piperazine-1-carboxamide
CID 51083433
N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide
CID 139008438
N-(1,1-dioxothiolan-3-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 110706168
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-(1,1-dioxothiolan-3-yl)-4-[1-(2-phenylethyl)piperidin-4-yl]oxybenzamide
CID 45207748
2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30726667

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide (CID 113109683) is N-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide is O=C(NC1CCS(=O)(=O)C1)N1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide?
The InChIKey is NJDVUGMADLUPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c22-18(19-17-8-14-25(23,24)15-17)21-12-10-20(11-13-21)9-4-7-16-5-2-1-3-6-16/h1-3,5-6,17H,4,7-15H2,(H,19,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide?
N-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide has a molecular weight of 365.50 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide is sourced from PubChem (CID 113109683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).