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

C28H29F2N7O3S2 — CID 21358568

IUPACN-[5-[2-[4-amino-2-[2-(1-methylpyrrolidin-2-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)NCCC5CCCN5C)nc4N)n3)c(F)cc2F)c1
InChIInChI=1S/C28H29F2N7O3S2/c1-37-10-4-6-16(37)8-9-32-27(39)36-28-35-24(31)23(42-28)26-34-22(14-41-26)18-12-21(20(30)13-19(18)29)33-25(38)15-5-3-7-17(11-15)40-2/h3,5,7,11-14,16H,4,6,8-10,31H2,1-2H3,(H,33,38)(H2,32,35,36,39)
InChIKeyWRLMZLLRYVBEQP-UHFFFAOYSA-N
MW613.72 g/mol
LogP5.66
Rot. Bonds9

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

N-[5-[2-[4-amino-2-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide (PubChem CID 21358568) has the molecular formula C28H29F2N7O3S2 and a molecular weight of 613.72 g/mol. Its IUPAC name is N-[5-[2-[4-amino-2-[2-(1-methylpyrrolidin-2-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-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
PubChem CID21358568
Molecular FormulaC28H29F2N7O3S2
Molecular Weight613.72 g/mol
Exact Mass613.17
IUPAC NameN-[5-[2-[4-amino-2-[2-(1-methylpyrrolidin-2-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)NCCC5CCCN5C)nc4N)n3)c(F)cc2F)c1
InChIInChI=1S/C28H29F2N7O3S2/c1-37-10-4-6-16(37)8-9-32-27(39)36-28-35-24(31)23(42-28)26-34-22(14-41-26)18-12-21(20(30)13-19(18)29)33-25(38)15-5-3-7-17(11-15)40-2/h3,5,7,11-14,16H,4,6,8-10,31H2,1-2H3,(H,33,38)(H2,32,35,36,39)
InChIKeyWRLMZLLRYVBEQP-UHFFFAOYSA-N
XLogP5.66
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[5-[2-[4-amino-2-[2-(1-methylpyrrolidin-2-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-(1-methylpyrrolidin-2-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-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide (CID 21358568) is N-[5-[2-[4-amino-2-[2-(1-methylpyrrolidin-2-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-(1-methylpyrrolidin-2-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-(1-methylpyrrolidin-2-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)NCCC5CCCN5C)nc4N)n3)c(F)cc2F)c1.
What is the InChIKey of N-[5-[2-[4-amino-2-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?
The InChIKey is WRLMZLLRYVBEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O3S2/c1-37-10-4-6-16(37)8-9-32-27(39)36-28-35-24(31)23(42-28)26-34-22(14-41-26)18-12-21(20(30)13-19(18)29)33-25(38)15-5-3-7-17(11-15)40-2/h3,5,7,11-14,16H,4,6,8-10,31H2,1-2H3,(H,33,38)(H2,32,35,36,39).
What are the key properties of N-[5-[2-[4-amino-2-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?
N-[5-[2-[4-amino-2-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide has a molecular weight of 613.72 g/mol, XLogP of 5.66, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[4-amino-2-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide is sourced from PubChem (CID 21358568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).