6-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one

C16H21N3OS — CID 120842413

IUPAC6-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CN(C3CC3)C3CCNC3)ccc21
InChIInChI=1S/C16H21N3OS/c1-18-14-5-2-11(8-15(14)21-16(18)20)10-19(12-3-4-12)13-6-7-17-9-13/h2,5,8,12-13,17H,3-4,6-7,9-10H2,1H3
InChIKeyBAZCSINLENEAQX-UHFFFAOYSA-N
MW303.43 g/mol
LogP1.93
Rot. Bonds4

About 6-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one

6-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one (PubChem CID 120842413) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 6-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one
PubChem CID120842413
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name6-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CN(C3CC3)C3CCNC3)ccc21
InChIInChI=1S/C16H21N3OS/c1-18-14-5-2-11(8-15(14)21-16(18)20)10-19(12-3-4-12)13-6-7-17-9-13/h2,5,8,12-13,17H,3-4,6-7,9-10H2,1H3
InChIKeyBAZCSINLENEAQX-UHFFFAOYSA-N
XLogP1.93
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-6-[[methyl(pyrrolidin-3-yl)amino]methyl]-1,3-benzothiazol-2-one
CID 120839548
N-cyclopropyl-N-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine
CID 120842423
3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride
CID 120833648
N-[(4-bromo-3-chlorophenyl)methyl]-N-cyclopropylpyrrolidin-3-amine
CID 120842429
6-[(2,5-dimethylpiperazin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride
CID 120906147
(3S)-N-cyclohexyl-N-[(3-methylphenyl)methyl]pyrrolidin-3-amine
CID 11380271
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]piperidine-4-carboxamide
CID 87607890
6-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,3-benzothiazol-2-one
CID 120842096
3-methyl-6-[[3-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1,3-benzothiazol-2-one;hydrochloride
CID 120844616
6-[(3-hydroxy-3-prop-2-enylazetidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one
CID 166271204
(3aS,6aR)-2-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045106
3-methyl-6-(propylaminomethyl)-1,3-benzothiazol-2-one
CID 166178372

Frequently Asked Questions

What is the IUPAC name of 6-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one (CID 120842413) is 6-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one is Cn1c(=O)sc2cc(CN(C3CC3)C3CCNC3)ccc21.
What is the InChIKey of 6-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one?
The InChIKey is BAZCSINLENEAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-18-14-5-2-11(8-15(14)21-16(18)20)10-19(12-3-4-12)13-6-7-17-9-13/h2,5,8,12-13,17H,3-4,6-7,9-10H2,1H3.
What are the key properties of 6-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one?
6-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one has a molecular weight of 303.43 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 120842413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).