2-[(4-hydroxycyclohexyl)amino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide

C22H25N3O3S — CID 117092147

IUPAC2-[(4-hydroxycyclohexyl)amino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCOc1ccccc1)c1ccc2nc(NC3CCC(O)CC3)sc2c1
InChIInChI=1S/C22H25N3O3S/c26-17-9-7-16(8-10-17)24-22-25-19-11-6-15(14-20(19)29-22)21(27)23-12-13-28-18-4-2-1-3-5-18/h1-6,11,14,16-17,26H,7-10,12-13H2,(H,23,27)(H,24,25)
InChIKeyIEIHLJHRXFTYDZ-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.82
Rot. Bonds7

About 2-[(4-hydroxycyclohexyl)amino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide

2-[(4-hydroxycyclohexyl)amino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 117092147) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide
PubChem CID117092147
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCOc1ccccc1)c1ccc2nc(NC3CCC(O)CC3)sc2c1
InChIInChI=1S/C22H25N3O3S/c26-17-9-7-16(8-10-17)24-22-25-19-11-6-15(14-20(19)29-22)21(27)23-12-13-28-18-4-2-1-3-5-18/h1-6,11,14,16-17,26H,7-10,12-13H2,(H,23,27)(H,24,25)
InChIKeyIEIHLJHRXFTYDZ-UHFFFAOYSA-N
XLogP3.82
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(4-hydroxycyclohexyl)amino]-1,3-benzothiazole-6-carboxamide
CID 117091557
N-(2-phenoxyethyl)-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117088450
2-[(4-hydroxycyclohexyl)amino]-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide
CID 117082676
2-[(1-benzylpiperidin-4-yl)amino]-N-propyl-1,3-benzothiazole-6-carboxamide
CID 117084306
2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide
CID 117090279
N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 117084547
2-chloro-N-(2-phenoxyethyl)quinoline-6-carboxamide
CID 55730969
propyl 2-(cyclopentylamino)-1,3-benzothiazole-6-carboxylate
CID 82549744
2-(cyclopentylamino)-N,N-dimethyl-1,3-benzothiazole-6-carboxamide
CID 154653472
2-benzamido-N-cyclohexyl-1,3-benzothiazole-6-carboxamide
CID 4159999
2-[(1-benzylpiperidin-4-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide
CID 117083071
6-methoxy-N-(2-phenoxyethyl)naphthalene-2-carboxamide
CID 5302937

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide (CID 117092147) is 2-[(4-hydroxycyclohexyl)amino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide is O=C(NCCOc1ccccc1)c1ccc2nc(NC3CCC(O)CC3)sc2c1.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is IEIHLJHRXFTYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c26-17-9-7-16(8-10-17)24-22-25-19-11-6-15(14-20(19)29-22)21(27)23-12-13-28-18-4-2-1-3-5-18/h1-6,11,14,16-17,26H,7-10,12-13H2,(H,23,27)(H,24,25).
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide?
2-[(4-hydroxycyclohexyl)amino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxycyclohexyl)amino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117092147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).