N-(4-acetamidophenyl)-2-(pyridin-4-ylamino)-1,3-benzothiazole-6-carboxamide

C21H17N5O2S — CID 117086862

IUPACN-(4-acetamidophenyl)-2-(pyridin-4-ylamino)-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)c2ccc3nc(Nc4ccncc4)sc3c2)cc1
InChIInChI=1S/C21H17N5O2S/c1-13(27)23-15-3-5-16(6-4-15)24-20(28)14-2-7-18-19(12-14)29-21(26-18)25-17-8-10-22-11-9-17/h2-12H,1H3,(H,23,27)(H,24,28)(H,22,25,26)
InChIKeyOIKHXUJUBASMJN-UHFFFAOYSA-N
MW403.47 g/mol
LogP4.65
Rot. Bonds5

About N-(4-acetamidophenyl)-2-(pyridin-4-ylamino)-1,3-benzothiazole-6-carboxamide

N-(4-acetamidophenyl)-2-(pyridin-4-ylamino)-1,3-benzothiazole-6-carboxamide (PubChem CID 117086862) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-(pyridin-4-ylamino)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-(pyridin-4-ylamino)-1,3-benzothiazole-6-carboxamide
PubChem CID117086862
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC NameN-(4-acetamidophenyl)-2-(pyridin-4-ylamino)-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)c2ccc3nc(Nc4ccncc4)sc3c2)cc1
InChIInChI=1S/C21H17N5O2S/c1-13(27)23-15-3-5-16(6-4-15)24-20(28)14-2-7-18-19(12-14)29-21(26-18)25-17-8-10-22-11-9-17/h2-12H,1H3,(H,23,27)(H,24,28)(H,22,25,26)
InChIKeyOIKHXUJUBASMJN-UHFFFAOYSA-N
XLogP4.65
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-acetamido-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 952086
N-[2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 17273906
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
N-[2-(3-chloro-4-hydroxyanilino)-1,3-benzothiazol-6-yl]acetamide
CID 142733972
N-(2-acetamido-1,3-benzothiazol-6-yl)-3-methoxy-4-propan-2-yloxybenzamide
CID 55768753
2-acetamido-1,3-benzothiazole-6-carboxamide
CID 816956
N-(2-acetamido-1,3-benzothiazol-6-yl)-1-tert-butylpyrazole-4-carboxamide
CID 51123617
N-[2-(naphthalene-2-carbonylamino)-1,3-benzothiazol-6-yl]naphthalene-2-carboxamide
CID 4025738
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 2374848
N-(6-acetamido-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 134046171
N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 2037551
4-acetamido-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 8749066

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-(pyridin-4-ylamino)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(4-acetamidophenyl)-2-(pyridin-4-ylamino)-1,3-benzothiazole-6-carboxamide (CID 117086862) is N-(4-acetamidophenyl)-2-(pyridin-4-ylamino)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-(pyridin-4-ylamino)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-(pyridin-4-ylamino)-1,3-benzothiazole-6-carboxamide is CC(=O)Nc1ccc(NC(=O)c2ccc3nc(Nc4ccncc4)sc3c2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-(pyridin-4-ylamino)-1,3-benzothiazole-6-carboxamide?
The InChIKey is OIKHXUJUBASMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-13(27)23-15-3-5-16(6-4-15)24-20(28)14-2-7-18-19(12-14)29-21(26-18)25-17-8-10-22-11-9-17/h2-12H,1H3,(H,23,27)(H,24,28)(H,22,25,26).
What are the key properties of N-(4-acetamidophenyl)-2-(pyridin-4-ylamino)-1,3-benzothiazole-6-carboxamide?
N-(4-acetamidophenyl)-2-(pyridin-4-ylamino)-1,3-benzothiazole-6-carboxamide has a molecular weight of 403.47 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-(pyridin-4-ylamino)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117086862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).