1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone

C18H24N4O3S — CID 137030066

IUPAC1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C18H24N4O3S/c23-17(22-9-7-14(8-10-22)19-11-13-5-6-13)12-20-18-15-3-1-2-4-16(15)26(24,25)21-18/h1-4,13-14,19H,5-12H2,(H,20,21)
InChIKeyCYJDWXLZRKGSGB-UHFFFAOYSA-N
MW376.48 g/mol
LogP0.72
Rot. Bonds5

About 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone

1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone (PubChem CID 137030066) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone.

Molecular Properties

Compound Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone
PubChem CID137030066
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C18H24N4O3S/c23-17(22-9-7-14(8-10-22)19-11-13-5-6-13)12-20-18-15-3-1-2-4-16(15)26(24,25)21-18/h1-4,13-14,19H,5-12H2,(H,20,21)
InChIKeyCYJDWXLZRKGSGB-UHFFFAOYSA-N
XLogP0.72
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethanone
CID 137152254
3-[1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidin-4-yl]-1,3-dihydroindol-2-one
CID 154833821
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone
CID 135922650
(2-oxo-2-piperidin-1-ylethyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766589
N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135914900
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 137094577
N-(2-aminoethyl)-1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidine-3-carboxamide;hydrochloride
CID 137146564
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 135728955
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 135463420
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 135884004
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one
CID 137064315
1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
CID 135975877

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone?
The IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone (CID 137030066) is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone.
What is the SMILES notation for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone?
The canonical SMILES for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone is O=C(C/N=C1\NS(=O)(=O)c2ccccc21)N1CCC(NCC2CC2)CC1.
What is the InChIKey of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone?
The InChIKey is CYJDWXLZRKGSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c23-17(22-9-7-14(8-10-22)19-11-13-5-6-13)12-20-18-15-3-1-2-4-16(15)26(24,25)21-18/h1-4,13-14,19H,5-12H2,(H,20,21).
What are the key properties of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone?
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone has a molecular weight of 376.48 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone is sourced from PubChem (CID 137030066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).