3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C25H23N5O2S — CID 88560507

IUPAC3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(NCc1cccc(C(=O)Nc2nc3c(s2)CCCC3)c1)c1cccc(-c2cn[nH]c2)c1
InChIInChI=1S/C25H23N5O2S/c31-23(19-8-4-6-17(12-19)20-14-27-28-15-20)26-13-16-5-3-7-18(11-16)24(32)30-25-29-21-9-1-2-10-22(21)33-25/h3-8,11-12,14-15H,1-2,9-10,13H2,(H,26,31)(H,27,28)(H,29,30,32)
InChIKeyGQZXIGBNZKSUOW-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.59
Rot. Bonds6

About 3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 88560507) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
PubChem CID88560507
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(NCc1cccc(C(=O)Nc2nc3c(s2)CCCC3)c1)c1cccc(-c2cn[nH]c2)c1
InChIInChI=1S/C25H23N5O2S/c31-23(19-8-4-6-17(12-19)20-14-27-28-15-20)26-13-16-5-3-7-18(11-16)24(32)30-25-29-21-9-1-2-10-22(21)33-25/h3-8,11-12,14-15H,1-2,9-10,13H2,(H,26,31)(H,27,28)(H,29,30,32)
InChIKeyGQZXIGBNZKSUOW-UHFFFAOYSA-N
XLogP4.59
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 7578763
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-indazole-6-carboxamide
CID 60715306
2-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyridine-4-carboxamide
CID 103763527
N-[[3-[(6-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)carbamoyl]phenyl]methyl]-3-chloro-4-methoxybenzamide
CID 143722658
4-(acetamidomethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 167896966
3-(1H-pyrazol-4-yl)-N-(1H-pyrrol-2-ylmethyl)benzamide
CID 110486697
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzamide
CID 5140427
3-(diethylsulfamoyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)benzamide
CID 60571694
4-(aminomethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)benzamide;hydrochloride
CID 119300560
3-[methyl(phenyl)sulfamoyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 2595039
N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
CID 84973056
N-prop-2-enyl-3-(1H-pyrazol-4-yl)benzamide
CID 110486658

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 88560507) is 3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is O=C(NCc1cccc(C(=O)Nc2nc3c(s2)CCCC3)c1)c1cccc(-c2cn[nH]c2)c1.
What is the InChIKey of 3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is GQZXIGBNZKSUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c31-23(19-8-4-6-17(12-19)20-14-27-28-15-20)26-13-16-5-3-7-18(11-16)24(32)30-25-29-21-9-1-2-10-22(21)33-25/h3-8,11-12,14-15H,1-2,9-10,13H2,(H,26,31)(H,27,28)(H,29,30,32).
What are the key properties of 3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 457.56 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 88560507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).