N-[1-(aminomethyl)cyclopentyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide

C19H26N4O3S — CID 119568353

IUPACN-[1-(aminomethyl)cyclopentyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
SMILESNCC1(NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CCCC1
InChIInChI=1S/C19H26N4O3S/c20-13-19(9-3-4-10-19)21-18(24)14-7-11-23(12-8-14)17-15-5-1-2-6-16(15)27(25,26)22-17/h1-2,5-6,14H,3-4,7-13,20H2,(H,21,24)
InChIKeyIIVCABUUGWPYKX-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.24
Rot. Bonds3

About N-[1-(aminomethyl)cyclopentyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide

N-[1-(aminomethyl)cyclopentyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide (PubChem CID 119568353) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclopentyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclopentyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
PubChem CID119568353
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC NameN-[1-(aminomethyl)cyclopentyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
SMILESNCC1(NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CCCC1
InChIInChI=1S/C19H26N4O3S/c20-13-19(9-3-4-10-19)21-18(24)14-7-11-23(12-8-14)17-15-5-1-2-6-16(15)27(25,26)22-17/h1-2,5-6,14H,3-4,7-13,20H2,(H,21,24)
InChIKeyIIVCABUUGWPYKX-UHFFFAOYSA-N
XLogP1.24
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclopentyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
The IUPAC name of N-[1-(aminomethyl)cyclopentyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide (CID 119568353) is N-[1-(aminomethyl)cyclopentyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[1-(aminomethyl)cyclopentyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[1-(aminomethyl)cyclopentyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide is NCC1(NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CCCC1.
What is the InChIKey of N-[1-(aminomethyl)cyclopentyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
The InChIKey is IIVCABUUGWPYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c20-13-19(9-3-4-10-19)21-18(24)14-7-11-23(12-8-14)17-15-5-1-2-6-16(15)27(25,26)22-17/h1-2,5-6,14H,3-4,7-13,20H2,(H,21,24).
What are the key properties of N-[1-(aminomethyl)cyclopentyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
N-[1-(aminomethyl)cyclopentyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclopentyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 119568353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).