2-[methyl(naphthalen-2-yl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide

C27H28N6O2S — CID 118061701

IUPAC2-[methyl(naphthalen-2-yl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3sc(N(C)c4ccc5ccccc5c4)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C27H28N6O2S/c1-31-13-15-33(16-14-31)21-10-8-19(9-11-21)25(35)30-26-23(24(28)34)29-27(36-26)32(2)22-12-7-18-5-3-4-6-20(18)17-22/h3-12,17H,13-16H2,1-2H3,(H2,28,34)(H,30,35)
InChIKeyJLEBCNJBVLJHLW-UHFFFAOYSA-N
MW500.63 g/mol
LogP4.17
Rot. Bonds6

About 2-[methyl(naphthalen-2-yl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide

2-[methyl(naphthalen-2-yl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide (PubChem CID 118061701) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is 2-[methyl(naphthalen-2-yl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[methyl(naphthalen-2-yl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide
PubChem CID118061701
Molecular FormulaC27H28N6O2S
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC Name2-[methyl(naphthalen-2-yl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3sc(N(C)c4ccc5ccccc5c4)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C27H28N6O2S/c1-31-13-15-33(16-14-31)21-10-8-19(9-11-21)25(35)30-26-23(24(28)34)29-27(36-26)32(2)22-12-7-18-5-3-4-6-20(18)17-22/h3-12,17H,13-16H2,1-2H3,(H2,28,34)(H,30,35)
InChIKeyJLEBCNJBVLJHLW-UHFFFAOYSA-N
XLogP4.17
TPSA94.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[isoquinolin-6-yl(methyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide
CID 118067687
2-[ethyl(naphthalen-2-yl)amino]-5-[[4-(2-hydroxyethylamino)benzoyl]amino]-1,3-thiazole-4-carboxamide
CID 118061321
2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide
CID 59453540
5-[[4-[2-hydroxyethyl(methyl)amino]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
CID 90015298
5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-(quinolin-5-ylamino)-1,3-thiazole-4-carboxamide
CID 118061676
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]naphthalene-2-carboxamide
CID 122357062
5-[(4-ethenylbenzoyl)amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
CID 118062057
(2S)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-naphthalen-2-yloxypropanamide
CID 99131039
N-benzhydryl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-thieno[3,2-c]pyrazole-5-carboxamide
CID 11846703
5-[[4-[(5-methyltetrazol-1-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
CID 118067709
5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(2-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide
CID 71060935
tert-butyl 2-[(3R)-1-[[4-[[4-carbamoyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]carbamoyl]phenyl]methyl]pyrrolidin-3-yl]acetate
CID 160932956

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(naphthalen-2-yl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[methyl(naphthalen-2-yl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide (CID 118061701) is 2-[methyl(naphthalen-2-yl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[methyl(naphthalen-2-yl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[methyl(naphthalen-2-yl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide is CN1CCN(c2ccc(C(=O)Nc3sc(N(C)c4ccc5ccccc5c4)nc3C(N)=O)cc2)CC1.
What is the InChIKey of 2-[methyl(naphthalen-2-yl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide?
The InChIKey is JLEBCNJBVLJHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-31-13-15-33(16-14-31)21-10-8-19(9-11-21)25(35)30-26-23(24(28)34)29-27(36-26)32(2)22-12-7-18-5-3-4-6-20(18)17-22/h3-12,17H,13-16H2,1-2H3,(H2,28,34)(H,30,35).
What are the key properties of 2-[methyl(naphthalen-2-yl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide?
2-[methyl(naphthalen-2-yl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide has a molecular weight of 500.63 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(naphthalen-2-yl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118061701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).