N-[5-[[3-(fluoromethyl)-4-(piperazin-1-ylmethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide

C29H30FN7O2S — CID 89195345

IUPACN-[5-[[3-(fluoromethyl)-4-(piperazin-1-ylmethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(CF)c2)cc1NC(=O)c1cnc(Nc2ccccn2)s1
InChIInChI=1S/C29H30FN7O2S/c1-19-5-6-20(15-24(19)35-28(39)25-17-33-29(40-25)36-26-4-2-3-9-32-26)27(38)34-23-8-7-21(22(14-23)16-30)18-37-12-10-31-11-13-37/h2-9,14-15,17,31H,10-13,16,18H2,1H3,(H,34,38)(H,35,39)(H,32,33,36)
InChIKeyAQIHHKHPPWFIDA-UHFFFAOYSA-N
MW559.67 g/mol
LogP4.97
Rot. Bonds9

About N-[5-[[3-(fluoromethyl)-4-(piperazin-1-ylmethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide

N-[5-[[3-(fluoromethyl)-4-(piperazin-1-ylmethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide (PubChem CID 89195345) has the molecular formula C29H30FN7O2S and a molecular weight of 559.67 g/mol. Its IUPAC name is N-[5-[[3-(fluoromethyl)-4-(piperazin-1-ylmethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[[3-(fluoromethyl)-4-(piperazin-1-ylmethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
PubChem CID89195345
Molecular FormulaC29H30FN7O2S
Molecular Weight559.67 g/mol
Exact Mass559.22
IUPAC NameN-[5-[[3-(fluoromethyl)-4-(piperazin-1-ylmethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(CF)c2)cc1NC(=O)c1cnc(Nc2ccccn2)s1
InChIInChI=1S/C29H30FN7O2S/c1-19-5-6-20(15-24(19)35-28(39)25-17-33-29(40-25)36-26-4-2-3-9-32-26)27(38)34-23-8-7-21(22(14-23)16-30)18-37-12-10-31-11-13-37/h2-9,14-15,17,31H,10-13,16,18H2,1H3,(H,34,38)(H,35,39)(H,32,33,36)
InChIKeyAQIHHKHPPWFIDA-UHFFFAOYSA-N
XLogP4.97
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(fluoromethyl)-4-(piperazin-1-ylmethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-[[3-(fluoromethyl)-4-(piperazin-1-ylmethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide (CID 89195345) is N-[5-[[3-(fluoromethyl)-4-(piperazin-1-ylmethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-[[3-(fluoromethyl)-4-(piperazin-1-ylmethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-[[3-(fluoromethyl)-4-(piperazin-1-ylmethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide is Cc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(CF)c2)cc1NC(=O)c1cnc(Nc2ccccn2)s1.
What is the InChIKey of N-[5-[[3-(fluoromethyl)-4-(piperazin-1-ylmethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide?
The InChIKey is AQIHHKHPPWFIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O2S/c1-19-5-6-20(15-24(19)35-28(39)25-17-33-29(40-25)36-26-4-2-3-9-32-26)27(38)34-23-8-7-21(22(14-23)16-30)18-37-12-10-31-11-13-37/h2-9,14-15,17,31H,10-13,16,18H2,1H3,(H,34,38)(H,35,39)(H,32,33,36).
What are the key properties of N-[5-[[3-(fluoromethyl)-4-(piperazin-1-ylmethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide?
N-[5-[[3-(fluoromethyl)-4-(piperazin-1-ylmethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 4.97, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(fluoromethyl)-4-(piperazin-1-ylmethyl)phenyl]carbamoyl]-2-methylphenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 89195345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).