N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride

C18H27ClN4O3S — CID 119567085

IUPACN-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride
SMILESCN(CCCC(=O)NC1(CN)CCCC1)C1=NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C18H26N4O3S.ClH/c1-22(17-14-7-2-3-8-15(14)26(24,25)21-17)12-6-9-16(23)20-18(13-19)10-4-5-11-18;/h2-3,7-8H,4-6,9-13,19H2,1H3,(H,20,23);1H
InChIKeyWKLNCAGGGWJJIF-UHFFFAOYSA-N
MW414.96 g/mol
LogP1.66
Rot. Bonds6

About N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride

N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride (PubChem CID 119567085) has the molecular formula C18H27ClN4O3S and a molecular weight of 414.96 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride
PubChem CID119567085
Molecular FormulaC18H27ClN4O3S
Molecular Weight414.96 g/mol
Exact Mass414.15
IUPAC NameN-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride
SMILESCN(CCCC(=O)NC1(CN)CCCC1)C1=NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C18H26N4O3S.ClH/c1-22(17-14-7-2-3-8-15(14)26(24,25)21-17)12-6-9-16(23)20-18(13-19)10-4-5-11-18;/h2-3,7-8H,4-6,9-13,19H2,1H3,(H,20,23);1H
InChIKeyWKLNCAGGGWJJIF-UHFFFAOYSA-N
XLogP1.66
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 51.66
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]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride?
The IUPAC name of N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride (CID 119567085) is N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride.
What is the SMILES notation for N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride?
The canonical SMILES for N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride is CN(CCCC(=O)NC1(CN)CCCC1)C1=NS(=O)(=O)c2ccccc21.Cl.
What is the InChIKey of N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride?
The InChIKey is WKLNCAGGGWJJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S.ClH/c1-22(17-14-7-2-3-8-15(14)26(24,25)21-17)12-6-9-16(23)20-18(13-19)10-4-5-11-18;/h2-3,7-8H,4-6,9-13,19H2,1H3,(H,20,23);1H.
What are the key properties of N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride?
N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride has a molecular weight of 414.96 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride is sourced from PubChem (CID 119567085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).