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

C28H29F2N7O3S2 — CID 21358564

IUPACN-[5-[2-[4-amino-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
SMILESCCN1CCCC1CNC(=O)Nc1nc(N)c(-c2nc(-c3cc(NC(=O)c4cccc(OC)c4)c(F)cc3F)cs2)s1
InChIInChI=1S/C28H29F2N7O3S2/c1-3-37-9-5-7-16(37)13-32-27(39)36-28-35-24(31)23(42-28)26-34-22(14-41-26)18-11-21(20(30)12-19(18)29)33-25(38)15-6-4-8-17(10-15)40-2/h4,6,8,10-12,14,16H,3,5,7,9,13,31H2,1-2H3,(H,33,38)(H2,32,35,36,39)
InChIKeyCEGKGKOTXGOHLN-UHFFFAOYSA-N
MW613.72 g/mol
LogP5.66
Rot. Bonds9

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

N-[5-[2-[4-amino-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide (PubChem CID 21358564) has the molecular formula C28H29F2N7O3S2 and a molecular weight of 613.72 g/mol. Its IUPAC name is N-[5-[2-[4-amino-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[2-[4-amino-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
PubChem CID21358564
Molecular FormulaC28H29F2N7O3S2
Molecular Weight613.72 g/mol
Exact Mass613.17
IUPAC NameN-[5-[2-[4-amino-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
SMILESCCN1CCCC1CNC(=O)Nc1nc(N)c(-c2nc(-c3cc(NC(=O)c4cccc(OC)c4)c(F)cc3F)cs2)s1
InChIInChI=1S/C28H29F2N7O3S2/c1-3-37-9-5-7-16(37)13-32-27(39)36-28-35-24(31)23(42-28)26-34-22(14-41-26)18-11-21(20(30)12-19(18)29)33-25(38)15-6-4-8-17(10-15)40-2/h4,6,8,10-12,14,16H,3,5,7,9,13,31H2,1-2H3,(H,33,38)(H2,32,35,36,39)
InChIKeyCEGKGKOTXGOHLN-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-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]-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-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]-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-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide (CID 21358564) is N-[5-[2-[4-amino-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]-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-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]-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-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide is CCN1CCCC1CNC(=O)Nc1nc(N)c(-c2nc(-c3cc(NC(=O)c4cccc(OC)c4)c(F)cc3F)cs2)s1.
What is the InChIKey of N-[5-[2-[4-amino-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?
The InChIKey is CEGKGKOTXGOHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O3S2/c1-3-37-9-5-7-16(37)13-32-27(39)36-28-35-24(31)23(42-28)26-34-22(14-41-26)18-11-21(20(30)12-19(18)29)33-25(38)15-6-4-8-17(10-15)40-2/h4,6,8,10-12,14,16H,3,5,7,9,13,31H2,1-2H3,(H,33,38)(H2,32,35,36,39).
What are the key properties of N-[5-[2-[4-amino-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?
N-[5-[2-[4-amino-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]-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-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide is sourced from PubChem (CID 21358564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).