N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide

C30H30F3N7O2S — CID 11505389

IUPACN-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(Nc2ccccn2)s1
InChIInChI=1S/C30H30F3N7O2S/c1-19-6-7-20(15-24(19)37-28(42)25-17-35-29(43-25)38-26-5-3-4-10-34-26)27(41)36-22-9-8-21(23(16-22)30(31,32)33)18-40-13-11-39(2)12-14-40/h3-10,15-17H,11-14,18H2,1-2H3,(H,36,41)(H,37,42)(H,34,35,38)
InChIKeyJYVDNNATFBYUNJ-UHFFFAOYSA-N
MW609.68 g/mol
LogP5.86
Rot. Bonds8

About N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide

N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide (PubChem CID 11505389) has the molecular formula C30H30F3N7O2S and a molecular weight of 609.68 g/mol. Its IUPAC name is N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
PubChem CID11505389
Molecular FormulaC30H30F3N7O2S
Molecular Weight609.68 g/mol
Exact Mass609.21
IUPAC NameN-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(Nc2ccccn2)s1
InChIInChI=1S/C30H30F3N7O2S/c1-19-6-7-20(15-24(19)37-28(42)25-17-35-29(43-25)38-26-5-3-4-10-34-26)27(41)36-22-9-8-21(23(16-22)30(31,32)33)18-40-13-11-39(2)12-14-40/h3-10,15-17H,11-14,18H2,1-2H3,(H,36,41)(H,37,42)(H,34,35,38)
InChIKeyJYVDNNATFBYUNJ-UHFFFAOYSA-N
XLogP5.86
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.68
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

CID 10074640
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CID 15980473
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CID 164829060
CID 164829060
CID 54586232
CID 54586232
CID 9799758
CID 9799758
CID 10072721
CID 10072721
CID 11530187
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CID 11595595
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CID 11632737
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CID 11662019
CID 11662019

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide (CID 11505389) is N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(Nc2ccccn2)s1.
What is the InChIKey of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide?
The InChIKey is JYVDNNATFBYUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O2S/c1-19-6-7-20(15-24(19)37-28(42)25-17-35-29(43-25)38-26-5-3-4-10-34-26)27(41)36-22-9-8-21(23(16-22)30(31,32)33)18-40-13-11-39(2)12-14-40/h3-10,15-17H,11-14,18H2,1-2H3,(H,36,41)(H,37,42)(H,34,35,38).
What are the key properties of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide?
N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 609.68 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11505389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).