N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide

C19H17N3O2S — CID 86264352

IUPACN-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide
SMILESCn1cc(C(O)CNC(=O)c2ccc3ncsc3c2)c2ccccc21
InChIInChI=1S/C19H17N3O2S/c1-22-10-14(13-4-2-3-5-16(13)22)17(23)9-20-19(24)12-6-7-15-18(8-12)25-11-21-15/h2-8,10-11,17,23H,9H2,1H3,(H,20,24)
InChIKeyJGRJQIVGAVKLPY-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.25
Rot. Bonds4

About N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide

N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 86264352) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide
PubChem CID86264352
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC NameN-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide
SMILESCn1cc(C(O)CNC(=O)c2ccc3ncsc3c2)c2ccccc21
InChIInChI=1S/C19H17N3O2S/c1-22-10-14(13-4-2-3-5-16(13)22)17(23)9-20-19(24)12-6-7-15-18(8-12)25-11-21-15/h2-8,10-11,17,23H,9H2,1H3,(H,20,24)
InChIKeyJGRJQIVGAVKLPY-UHFFFAOYSA-N
XLogP3.25
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 42635699
1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate
CID 59603306
(R)-2-(benzo[d]thiazol-2-yl)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)benzamide
CID 46881937
US10294217, Example 18
CID 135312996
2-(2,5-dimethyl-1H-pyrrol-1-yl)-N-(2-hydroxy-2-phenylethyl)-1,3-benzothiazole-6-carboxamide
CID 16415125
Preparation of 2-(1,3-Benzothiazol-6-yl)-N-[(2S)-2-Hydroxy-2-(3-Pyridyl)Ethyl]-N-Propyl-Acetamide
CID 162379732
N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzo[d]thiazole-6-carboxamide
CID 76147674
(1,3-benzothiazol-6-yl){4-[(S)-2-hydroxy-2-(2-thienyl)ethyl]-1-piperazinyl}methanone
CID 52314350
thiazol-5-ylmethyl N-[(1S)-3-[1,3-benzothiazole-6-carbonyl(isobutyl)amino]-1-benzyl-2-hydroxy-propyl]carbamate
CID 71596315
thiazol-5-ylmethyl N-[(1S)-3-[1,3-benzothiazole-6-carbonyl(sec-butyl)amino]-2-hydroxy-1-(3-pyridylmethyl)propyl]carbamate
CID 71596504
N-(2-hydroxy-2-(1-methyl-1H-indol-3-yl)ethyl)-2-(methylthio)benzamide
CID 71788663
N-(2-hydroxy-2-(1-methyl-1H-indol-3-yl)ethyl)benzo[d]thiazole-2-carboxamide
CID 71788667

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide (CID 86264352) is N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide is Cn1cc(C(O)CNC(=O)c2ccc3ncsc3c2)c2ccccc21.
What is the InChIKey of N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is JGRJQIVGAVKLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-22-10-14(13-4-2-3-5-16(13)22)17(23)9-20-19(24)12-6-7-15-18(8-12)25-11-21-15/h2-8,10-11,17,23H,9H2,1H3,(H,20,24).
What are the key properties of N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide?
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 351.43 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 86264352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).