N-(1,1-dioxothiolan-3-yl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide

C18H27N3O3S — CID 113109699

IUPACN-(1,1-dioxothiolan-3-yl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
SMILESCC(C)c1ccc(N2CCN(C(=O)NC3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C18H27N3O3S/c1-14(2)15-3-5-17(6-4-15)20-8-10-21(11-9-20)18(22)19-16-7-12-25(23,24)13-16/h3-6,14,16H,7-13H2,1-2H3,(H,19,22)
InChIKeyMIRYZPLRQUTYOJ-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.83
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide

N-(1,1-dioxothiolan-3-yl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide (PubChem CID 113109699) 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-(4-propan-2-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
PubChem CID113109699
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
SMILESCC(C)c1ccc(N2CCN(C(=O)NC3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C18H27N3O3S/c1-14(2)15-3-5-17(6-4-15)20-8-10-21(11-9-20)18(22)19-16-7-12-25(23,24)13-16/h3-6,14,16H,7-13H2,1-2H3,(H,19,22)
InChIKeyMIRYZPLRQUTYOJ-UHFFFAOYSA-N
XLogP1.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide
CID 94017270
4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109711
N-(1,1-dioxothiolan-3-yl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 18532804
N-(1,1-dioxothiolan-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113109725
N-(1,1-dioxothiolan-3-yl)pyrrolidine-1-carboxamide
CID 47127958
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-piperidin-1-ylanilino)propanamide
CID 40809505
4-(4-propan-2-ylphenyl)-N-propylpiperazine-1-carboxamide
CID 113103254
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea
CID 51717134
N-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide
CID 2424807
N-(1,1-dioxothiolan-3-yl)-4-(3-methylbutyl)piperazine-1-carboxamide
CID 51083433
N-tert-butyl-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113110405
4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113107862

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide (CID 113109699) is N-(1,1-dioxothiolan-3-yl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide is CC(C)c1ccc(N2CCN(C(=O)NC3CCS(=O)(=O)C3)CC2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The InChIKey is MIRYZPLRQUTYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-14(2)15-3-5-17(6-4-15)20-8-10-21(11-9-20)18(22)19-16-7-12-25(23,24)13-16/h3-6,14,16H,7-13H2,1-2H3,(H,19,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
N-(1,1-dioxothiolan-3-yl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide has a molecular weight of 365.50 g/mol, XLogP of 1.83, 3 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-(4-propan-2-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113109699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).