N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-1H-benzimidazole-5-carboxamide

C29H25N7O4S2 — CID 135796505

IUPACN-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-1H-benzimidazole-5-carboxamide
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)c5ccc6[nH]cnc6c5)c4)cs3)s2)cc(OC)c1OC
InChIInChI=1S/C29H25N7O4S2/c1-38-22-11-18(12-23(39-2)24(22)40-3)34-29-36-26(30)25(42-29)28-35-21(13-41-28)15-5-4-6-17(9-15)33-27(37)16-7-8-19-20(10-16)32-14-31-19/h4-14H,30H2,1-3H3,(H,31,32)(H,33,37)(H,34,36)
InChIKeyYLQCEXOEQREGAV-UHFFFAOYSA-N
MW599.70 g/mol
LogP6.41
Rot. Bonds9

About N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-1H-benzimidazole-5-carboxamide

N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-1H-benzimidazole-5-carboxamide (PubChem CID 135796505) has the molecular formula C29H25N7O4S2 and a molecular weight of 599.70 g/mol. Its IUPAC name is N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-1H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-1H-benzimidazole-5-carboxamide
PubChem CID135796505
Molecular FormulaC29H25N7O4S2
Molecular Weight599.70 g/mol
Exact Mass599.14
IUPAC NameN-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-1H-benzimidazole-5-carboxamide
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)c5ccc6[nH]cnc6c5)c4)cs3)s2)cc(OC)c1OC
InChIInChI=1S/C29H25N7O4S2/c1-38-22-11-18(12-23(39-2)24(22)40-3)34-29-36-26(30)25(42-29)28-35-21(13-41-28)15-5-4-6-17(9-15)33-27(37)16-7-8-19-20(10-16)32-14-31-19/h4-14H,30H2,1-3H3,(H,31,32)(H,33,37)(H,34,36)
InChIKeyYLQCEXOEQREGAV-UHFFFAOYSA-N
XLogP6.41
TPSA149.30 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500599.70
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

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
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-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 21358176
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
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-(2-chloroethyl)benzamide
CID 21358232
1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea
CID 22994071
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2,2-diphenoxyacetamide
CID 142653534
(E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-phenylprop-2-enamide
CID 21358228
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylpentanamide
CID 21358224
1-phenylethyl N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate
CID 21357795
5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
CID 21357966
N-[3-[2-[4-amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 21358305

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-1H-benzimidazole-5-carboxamide?
The IUPAC name of N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-1H-benzimidazole-5-carboxamide (CID 135796505) is N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-1H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-1H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-1H-benzimidazole-5-carboxamide is COc1cc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)c5ccc6[nH]cnc6c5)c4)cs3)s2)cc(OC)c1OC.
What is the InChIKey of N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-1H-benzimidazole-5-carboxamide?
The InChIKey is YLQCEXOEQREGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O4S2/c1-38-22-11-18(12-23(39-2)24(22)40-3)34-29-36-26(30)25(42-29)28-35-21(13-41-28)15-5-4-6-17(9-15)33-27(37)16-7-8-19-20(10-16)32-14-31-19/h4-14H,30H2,1-3H3,(H,31,32)(H,33,37)(H,34,36).
What are the key properties of N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-1H-benzimidazole-5-carboxamide?
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-1H-benzimidazole-5-carboxamide has a molecular weight of 599.70 g/mol, XLogP of 6.41, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-1H-benzimidazole-5-carboxamide is sourced from PubChem (CID 135796505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).