N-[3-[2-[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide

C30H28N6O3S3 — CID 87954481

IUPACN-[3-[2-[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
SMILESNc1nc(NC2CCN(S(=O)(=O)c3ccccc3)CC2)sc1-c1nc(-c2cccc(NC(=O)c3ccccc3)c2)cs1
InChIInChI=1S/C30H28N6O3S3/c31-27-26(41-30(35-27)33-22-14-16-36(17-15-22)42(38,39)24-12-5-2-6-13-24)29-34-25(19-40-29)21-10-7-11-23(18-21)32-28(37)20-8-3-1-4-9-20/h1-13,18-19,22H,14-17,31H2,(H,32,37)(H,33,35)
InChIKeyUFULTOPLBUSDNN-UHFFFAOYSA-N
MW616.79 g/mol
LogP6.03
Rot. Bonds8

About N-[3-[2-[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide

N-[3-[2-[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide (PubChem CID 87954481) has the molecular formula C30H28N6O3S3 and a molecular weight of 616.79 g/mol. Its IUPAC name is N-[3-[2-[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[2-[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
PubChem CID87954481
Molecular FormulaC30H28N6O3S3
Molecular Weight616.79 g/mol
Exact Mass616.14
IUPAC NameN-[3-[2-[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
SMILESNc1nc(NC2CCN(S(=O)(=O)c3ccccc3)CC2)sc1-c1nc(-c2cccc(NC(=O)c3ccccc3)c2)cs1
InChIInChI=1S/C30H28N6O3S3/c31-27-26(41-30(35-27)33-22-14-16-36(17-15-22)42(38,39)24-12-5-2-6-13-24)29-34-25(19-40-29)21-10-7-11-23(18-21)32-28(37)20-8-3-1-4-9-20/h1-13,18-19,22H,14-17,31H2,(H,32,37)(H,33,35)
InChIKeyUFULTOPLBUSDNN-UHFFFAOYSA-N
XLogP6.03
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.79
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[2-(2,4-diamino-1,3-thiazol-5-yl)-1,3-thiazol-4-yl]phenyl]benzamide
CID 22993961
N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 21358390
N-[3-[2-[4-amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 21358305
N-[3-[2-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 22994130
methyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate
CID 21358073
N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-6-oxopyran-3-carboxamide
CID 21358389
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide
CID 22993990
N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 21358385
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-ethylbenzamide
CID 22993956
4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 5008940
N-[3-[2-[4-amino-2-(oxolan-2-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide
CID 21358402
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 21358176

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The IUPAC name of N-[3-[2-[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide (CID 87954481) is N-[3-[2-[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide.
What is the SMILES notation for N-[3-[2-[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The canonical SMILES for N-[3-[2-[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide is Nc1nc(NC2CCN(S(=O)(=O)c3ccccc3)CC2)sc1-c1nc(-c2cccc(NC(=O)c3ccccc3)c2)cs1.
What is the InChIKey of N-[3-[2-[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The InChIKey is UFULTOPLBUSDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O3S3/c31-27-26(41-30(35-27)33-22-14-16-36(17-15-22)42(38,39)24-12-5-2-6-13-24)29-34-25(19-40-29)21-10-7-11-23(18-21)32-28(37)20-8-3-1-4-9-20/h1-13,18-19,22H,14-17,31H2,(H,32,37)(H,33,35).
What are the key properties of N-[3-[2-[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
N-[3-[2-[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide has a molecular weight of 616.79 g/mol, XLogP of 6.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 87954481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).