2-benzamido-N-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

C22H18N4O2S2 — CID 16945328

IUPAC2-benzamido-N-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2C(=O)Nc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C22H18N4O2S2/c27-19(13-7-2-1-3-8-13)25-22-24-18-14(9-6-12-17(18)30-22)20(28)26-21-23-15-10-4-5-11-16(15)29-21/h1-5,7-8,10-11,14H,6,9,12H2,(H,23,26,28)(H,24,25,27)
InChIKeyLGANIMUASZZBAB-UHFFFAOYSA-N
MW434.55 g/mol
LogP5.06
Rot. Bonds4

About 2-benzamido-N-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

2-benzamido-N-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 16945328) has the molecular formula C22H18N4O2S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is 2-benzamido-N-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound Name2-benzamido-N-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID16945328
Molecular FormulaC22H18N4O2S2
Molecular Weight434.55 g/mol
Exact Mass434.09
IUPAC Name2-benzamido-N-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2C(=O)Nc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C22H18N4O2S2/c27-19(13-7-2-1-3-8-13)25-22-24-18-14(9-6-12-17(18)30-22)20(28)26-21-23-15-10-4-5-11-16(15)29-21/h1-5,7-8,10-11,14H,6,9,12H2,(H,23,26,28)(H,24,25,27)
InChIKeyLGANIMUASZZBAB-UHFFFAOYSA-N
XLogP5.06
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzamido-N-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947134
N-(1,3-benzothiazol-2-yl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945484
2-benzamido-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945302
2-benzamido-N-(2-carbamoylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945361
(4R)-2-benzamido-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40926076
2-benzamido-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945305
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947613
(4R)-2-benzamido-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 42281824
2-benzamido-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945259
2-benzamido-N-ethyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947039
ethyl 2-[2-[(2-benzamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 16945327
N-benzyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945565

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-N-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of 2-benzamido-N-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 16945328) is 2-benzamido-N-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for 2-benzamido-N-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for 2-benzamido-N-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is O=C(Nc1nc2c(s1)CCCC2C(=O)Nc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 2-benzamido-N-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is LGANIMUASZZBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S2/c27-19(13-7-2-1-3-8-13)25-22-24-18-14(9-6-12-17(18)30-22)20(28)26-21-23-15-10-4-5-11-16(15)29-21/h1-5,7-8,10-11,14H,6,9,12H2,(H,23,26,28)(H,24,25,27).
What are the key properties of 2-benzamido-N-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
2-benzamido-N-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 434.55 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-N-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 16945328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).