N-[5-[2-[4-amino-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide

C26H22F2N8O3S2 — CID 21358567

IUPACN-[5-[2-[4-amino-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cc(-c3csc(-c4sc(NC(=O)NCCc5cnc[nH]5)nc4N)n3)c(F)cc2F)c1
InChIInChI=1S/C26H22F2N8O3S2/c1-39-15-4-2-3-13(7-15)23(37)33-19-8-16(17(27)9-18(19)28)20-11-40-24(34-20)21-22(29)35-26(41-21)36-25(38)31-6-5-14-10-30-12-32-14/h2-4,7-12H,5-6,29H2,1H3,(H,30,32)(H,33,37)(H2,31,35,36,38)
InChIKeyGKIQFNCIEIJTDU-UHFFFAOYSA-N
MW596.65 g/mol
LogP5.14
Rot. Bonds9

About N-[5-[2-[4-amino-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide

N-[5-[2-[4-amino-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide (PubChem CID 21358567) has the molecular formula C26H22F2N8O3S2 and a molecular weight of 596.65 g/mol. Its IUPAC name is N-[5-[2-[4-amino-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[2-[4-amino-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
PubChem CID21358567
Molecular FormulaC26H22F2N8O3S2
Molecular Weight596.65 g/mol
Exact Mass596.12
IUPAC NameN-[5-[2-[4-amino-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cc(-c3csc(-c4sc(NC(=O)NCCc5cnc[nH]5)nc4N)n3)c(F)cc2F)c1
InChIInChI=1S/C26H22F2N8O3S2/c1-39-15-4-2-3-13(7-15)23(37)33-19-8-16(17(27)9-18(19)28)20-11-40-24(34-20)21-22(29)35-26(41-21)36-25(38)31-6-5-14-10-30-12-32-14/h2-4,7-12H,5-6,29H2,1H3,(H,30,32)(H,33,37)(H2,31,35,36,38)
InChIKeyGKIQFNCIEIJTDU-UHFFFAOYSA-N
XLogP5.14
TPSA159.94 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 55.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[5-[2-[4-amino-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[4-amino-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?
The IUPAC name of N-[5-[2-[4-amino-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide (CID 21358567) is N-[5-[2-[4-amino-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[5-[2-[4-amino-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?
The canonical SMILES for N-[5-[2-[4-amino-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cc(-c3csc(-c4sc(NC(=O)NCCc5cnc[nH]5)nc4N)n3)c(F)cc2F)c1.
What is the InChIKey of N-[5-[2-[4-amino-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?
The InChIKey is GKIQFNCIEIJTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N8O3S2/c1-39-15-4-2-3-13(7-15)23(37)33-19-8-16(17(27)9-18(19)28)20-11-40-24(34-20)21-22(29)35-26(41-21)36-25(38)31-6-5-14-10-30-12-32-14/h2-4,7-12H,5-6,29H2,1H3,(H,30,32)(H,33,37)(H2,31,35,36,38).
What are the key properties of N-[5-[2-[4-amino-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?
N-[5-[2-[4-amino-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide has a molecular weight of 596.65 g/mol, XLogP of 5.14, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[4-amino-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide is sourced from PubChem (CID 21358567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).