N-[3-[2-[4-amino-2-(oxolan-2-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide

C26H26N6O4S2 — CID 21358402

IUPACN-[3-[2-[4-amino-2-(oxolan-2-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cccc(-c3csc(-c4sc(NC(=O)NCC5CCCO5)nc4N)n3)c2)c1
InChIInChI=1S/C26H26N6O4S2/c1-35-18-8-3-6-16(12-18)23(33)29-17-7-2-5-15(11-17)20-14-37-24(30-20)21-22(27)31-26(38-21)32-25(34)28-13-19-9-4-10-36-19/h2-3,5-8,11-12,14,19H,4,9-10,13,27H2,1H3,(H,29,33)(H2,28,31,32,34)
InChIKeyFXRHGWDYQDPFTR-UHFFFAOYSA-N
MW550.67 g/mol
LogP5.08
Rot. Bonds8

About N-[3-[2-[4-amino-2-(oxolan-2-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide

N-[3-[2-[4-amino-2-(oxolan-2-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide (PubChem CID 21358402) has the molecular formula C26H26N6O4S2 and a molecular weight of 550.67 g/mol. Its IUPAC name is N-[3-[2-[4-amino-2-(oxolan-2-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[2-[4-amino-2-(oxolan-2-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide
PubChem CID21358402
Molecular FormulaC26H26N6O4S2
Molecular Weight550.67 g/mol
Exact Mass550.15
IUPAC NameN-[3-[2-[4-amino-2-(oxolan-2-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cccc(-c3csc(-c4sc(NC(=O)NCC5CCCO5)nc4N)n3)c2)c1
InChIInChI=1S/C26H26N6O4S2/c1-35-18-8-3-6-16(12-18)23(33)29-17-7-2-5-15(11-17)20-14-37-24(30-20)21-22(27)31-26(38-21)32-25(34)28-13-19-9-4-10-36-19/h2-3,5-8,11-12,14,19H,4,9-10,13,27H2,1H3,(H,29,33)(H2,28,31,32,34)
InChIKeyFXRHGWDYQDPFTR-UHFFFAOYSA-N
XLogP5.08
TPSA140.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[2-[4-amino-2-(2-morpholin-4-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide
CID 21358123
4-[[4-amino-5-[4-[3-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
CID 21357878
N-[3-[2-[4-amino-2-(2,3-dihydroxypropylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide
CID 21358100
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-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 21358390
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-[5-[2-[4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358622
3-[[4-amino-5-[4-[2,4-difluoro-5-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 21357837
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-[5-[2-[4-amino-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358584
3-methoxy-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide
CID 1217033
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-amino-2-(oxolan-2-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide?
The IUPAC name of N-[3-[2-[4-amino-2-(oxolan-2-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide (CID 21358402) is N-[3-[2-[4-amino-2-(oxolan-2-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[3-[2-[4-amino-2-(oxolan-2-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide?
The canonical SMILES for N-[3-[2-[4-amino-2-(oxolan-2-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cccc(-c3csc(-c4sc(NC(=O)NCC5CCCO5)nc4N)n3)c2)c1.
What is the InChIKey of N-[3-[2-[4-amino-2-(oxolan-2-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide?
The InChIKey is FXRHGWDYQDPFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4S2/c1-35-18-8-3-6-16(12-18)23(33)29-17-7-2-5-15(11-17)20-14-37-24(30-20)21-22(27)31-26(38-21)32-25(34)28-13-19-9-4-10-36-19/h2-3,5-8,11-12,14,19H,4,9-10,13,27H2,1H3,(H,29,33)(H2,28,31,32,34).
What are the key properties of N-[3-[2-[4-amino-2-(oxolan-2-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide?
N-[3-[2-[4-amino-2-(oxolan-2-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide has a molecular weight of 550.67 g/mol, XLogP of 5.08, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-amino-2-(oxolan-2-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide is sourced from PubChem (CID 21358402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).