N-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide

C21H19N5O2S — CID 117089794

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3nc(Nc4ncccn4)sc3c2)cc1
InChIInChI=1S/C21H19N5O2S/c1-28-16-6-3-14(4-7-16)9-12-22-19(27)15-5-8-17-18(13-15)29-21(25-17)26-20-23-10-2-11-24-20/h2-8,10-11,13H,9,12H2,1H3,(H,22,27)(H,23,24,25,26)
InChIKeyWSJBSGSMMAHBJC-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.81
Rot. Bonds7

About N-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide

N-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide (PubChem CID 117089794) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
PubChem CID117089794
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3nc(Nc4ncccn4)sc3c2)cc1
InChIInChI=1S/C21H19N5O2S/c1-28-16-6-3-14(4-7-16)9-12-22-19(27)15-5-8-17-18(13-15)29-21(25-17)26-20-23-10-2-11-24-20/h2-8,10-11,13H,9,12H2,1H3,(H,22,27)(H,23,24,25,26)
InChIKeyWSJBSGSMMAHBJC-UHFFFAOYSA-N
XLogP3.81
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-propyl-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117087073
N-(2-phenoxyethyl)-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117088450
N-[2-(4-hydroxyphenyl)ethyl]-2-(pyridin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117093091
N-[2-[di(propan-2-yl)amino]ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117091922
N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 117093321
methyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080666
N-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide
CID 90505960
2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 117093251
N-[2-(4-hydroxyphenyl)ethyl]-2-(isoquinolin-1-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117087850
1-N-[2-(4-methoxyphenyl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109054965
N-[2-(4-methoxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide
CID 117094377
N-propyl-2-(pyridin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117092605

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide (CID 117089794) is N-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide is COc1ccc(CCNC(=O)c2ccc3nc(Nc4ncccn4)sc3c2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide?
The InChIKey is WSJBSGSMMAHBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-28-16-6-3-14(4-7-16)9-12-22-19(27)15-5-8-17-18(13-15)29-21(25-17)26-20-23-10-2-11-24-20/h2-8,10-11,13H,9,12H2,1H3,(H,22,27)(H,23,24,25,26).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide?
N-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117089794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).