N-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide

C21H22ClN3O3S — CID 154003583

IUPACN-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC1CCC[C@@H]1Nc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C21H22ClN3O3S/c1-27-16-7-4-8-17(28-2)19(16)20(26)23-13-5-3-6-14(13)24-21-25-15-11-12(22)9-10-18(15)29-21/h4,7-11,13-14H,3,5-6H2,1-2H3,(H,23,26)(H,24,25)/t13?,14-/m0/s1
InChIKeyJWHHDJWZBALSSY-KZUDCZAMSA-N
MW431.95 g/mol
LogP4.73
Rot. Bonds6

About N-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide

N-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide (PubChem CID 154003583) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is N-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide
PubChem CID154003583
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC NameN-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC1CCC[C@@H]1Nc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C21H22ClN3O3S/c1-27-16-7-4-8-17(28-2)19(16)20(26)23-13-5-3-6-14(13)24-21-25-15-11-12(22)9-10-18(15)29-21/h4,7-11,13-14H,3,5-6H2,1-2H3,(H,23,26)(H,24,25)/t13?,14-/m0/s1
InChIKeyJWHHDJWZBALSSY-KZUDCZAMSA-N
XLogP4.73
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide (CID 154003583) is N-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC1CCC[C@@H]1Nc1nc2cc(Cl)ccc2s1.
What is the InChIKey of N-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide?
The InChIKey is JWHHDJWZBALSSY-KZUDCZAMSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-27-16-7-4-8-17(28-2)19(16)20(26)23-13-5-3-6-14(13)24-21-25-15-11-12(22)9-10-18(15)29-21/h4,7-11,13-14H,3,5-6H2,1-2H3,(H,23,26)(H,24,25)/t13?,14-/m0/s1.
What are the key properties of N-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide?
N-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide has a molecular weight of 431.95 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 154003583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).