N-(2-phenoxyethyl)-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide

C20H17N5O2S — CID 117088450

IUPACN-(2-phenoxyethyl)-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCOc1ccccc1)c1ccc2nc(Nc3ncccn3)sc2c1
InChIInChI=1S/C20H17N5O2S/c26-18(21-11-12-27-15-5-2-1-3-6-15)14-7-8-16-17(13-14)28-20(24-16)25-19-22-9-4-10-23-19/h1-10,13H,11-12H2,(H,21,26)(H,22,23,24,25)
InChIKeyYKHDCTRDXPYTGW-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.64
Rot. Bonds7

About N-(2-phenoxyethyl)-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide

N-(2-phenoxyethyl)-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide (PubChem CID 117088450) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is N-(2-phenoxyethyl)-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-phenoxyethyl)-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
PubChem CID117088450
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC NameN-(2-phenoxyethyl)-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCOc1ccccc1)c1ccc2nc(Nc3ncccn3)sc2c1
InChIInChI=1S/C20H17N5O2S/c26-18(21-11-12-27-15-5-2-1-3-6-15)14-7-8-16-17(13-14)28-20(24-16)25-19-22-9-4-10-23-19/h1-10,13H,11-12H2,(H,21,26)(H,22,23,24,25)
InChIKeyYKHDCTRDXPYTGW-UHFFFAOYSA-N
XLogP3.64
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-propyl-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117087073
N-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117089794
2-[(4-hydroxycyclohexyl)amino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide
CID 117092147
N-[2-[di(propan-2-yl)amino]ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117091922
N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 117084547
N-propyl-2-(pyridin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117092605
2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide
CID 117090279
N-[2-(4-hydroxyphenyl)ethyl]-2-(pyridin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117093091
2-chloro-N-(2-phenoxyethyl)quinoline-6-carboxamide
CID 55730969
N-(2-morpholin-4-ylethyl)-2-(pyridin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117088236
N-[2-(4-hydroxyphenyl)ethyl]-2-(isoquinolin-1-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117087850
6-methoxy-N-(2-phenoxyethyl)naphthalene-2-carboxamide
CID 5302937

Frequently Asked Questions

What is the IUPAC name of N-(2-phenoxyethyl)-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-phenoxyethyl)-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide (CID 117088450) is N-(2-phenoxyethyl)-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-phenoxyethyl)-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-phenoxyethyl)-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide is O=C(NCCOc1ccccc1)c1ccc2nc(Nc3ncccn3)sc2c1.
What is the InChIKey of N-(2-phenoxyethyl)-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide?
The InChIKey is YKHDCTRDXPYTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c26-18(21-11-12-27-15-5-2-1-3-6-15)14-7-8-16-17(13-14)28-20(24-16)25-19-22-9-4-10-23-19/h1-10,13H,11-12H2,(H,21,26)(H,22,23,24,25).
What are the key properties of N-(2-phenoxyethyl)-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide?
N-(2-phenoxyethyl)-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide has a molecular weight of 391.46 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenoxyethyl)-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117088450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).