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

C27H29N7O4S2 — CID 21358123

IUPACN-[3-[2-[4-amino-2-(2-morpholin-4-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cccc(-c3csc(-c4sc(NC(=O)NCCN5CCOCC5)nc4N)n3)c2)c1
InChIInChI=1S/C27H29N7O4S2/c1-37-20-7-3-5-18(15-20)24(35)30-19-6-2-4-17(14-19)21-16-39-25(31-21)22-23(28)32-27(40-22)33-26(36)29-8-9-34-10-12-38-13-11-34/h2-7,14-16H,8-13,28H2,1H3,(H,30,35)(H2,29,32,33,36)
InChIKeyARWYKHLKHXBLLF-UHFFFAOYSA-N
MW579.71 g/mol
LogP4.23
Rot. Bonds9

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

N-[3-[2-[4-amino-2-(2-morpholin-4-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide (PubChem CID 21358123) has the molecular formula C27H29N7O4S2 and a molecular weight of 579.71 g/mol. Its IUPAC name is N-[3-[2-[4-amino-2-(2-morpholin-4-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[2-[4-amino-2-(2-morpholin-4-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide
PubChem CID21358123
Molecular FormulaC27H29N7O4S2
Molecular Weight579.71 g/mol
Exact Mass579.17
IUPAC NameN-[3-[2-[4-amino-2-(2-morpholin-4-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cccc(-c3csc(-c4sc(NC(=O)NCCN5CCOCC5)nc4N)n3)c2)c1
InChIInChI=1S/C27H29N7O4S2/c1-37-20-7-3-5-18(15-20)24(35)30-19-6-2-4-17(14-19)21-16-39-25(31-21)22-23(28)32-27(40-22)33-26(36)29-8-9-34-10-12-38-13-11-34/h2-7,14-16H,8-13,28H2,1H3,(H,30,35)(H2,29,32,33,36)
InChIKeyARWYKHLKHXBLLF-UHFFFAOYSA-N
XLogP4.23
TPSA143.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.71
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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-(oxolan-2-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide
CID 21358402
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
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]-6-oxopyran-3-carboxamide
CID 21358389
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
N-[5-[5-[4-amino-2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358664
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-(2,4-diamino-1,3-thiazol-5-yl)-1,3-thiazol-4-yl]phenyl]benzamide
CID 22993961
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-amino-2-(2-morpholin-4-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide?
The IUPAC name of 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) is N-[3-[2-[4-amino-2-(2-morpholin-4-ylethylcarbamoylamino)-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-(2-morpholin-4-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide?
The canonical SMILES for N-[3-[2-[4-amino-2-(2-morpholin-4-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cccc(-c3csc(-c4sc(NC(=O)NCCN5CCOCC5)nc4N)n3)c2)c1.
What is the InChIKey of N-[3-[2-[4-amino-2-(2-morpholin-4-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide?
The InChIKey is ARWYKHLKHXBLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4S2/c1-37-20-7-3-5-18(15-20)24(35)30-19-6-2-4-17(14-19)21-16-39-25(31-21)22-23(28)32-27(40-22)33-26(36)29-8-9-34-10-12-38-13-11-34/h2-7,14-16H,8-13,28H2,1H3,(H,30,35)(H2,29,32,33,36).
What are the key properties of N-[3-[2-[4-amino-2-(2-morpholin-4-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide?
N-[3-[2-[4-amino-2-(2-morpholin-4-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide has a molecular weight of 579.71 g/mol, XLogP of 4.23, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-amino-2-(2-morpholin-4-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide is sourced from PubChem (CID 21358123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).