N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

C31H33N5O2S2 — CID 67446951

IUPACN-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
SMILESCc1nc(C(=O)N(Cc2ccccc2)C(CNC(=O)c2c(C)nc3sccn23)CC(C)C)c(-c2ccccc2)s1
InChIInChI=1S/C31H33N5O2S2/c1-20(2)17-25(18-32-29(37)27-21(3)33-31-35(27)15-16-39-31)36(19-23-11-7-5-8-12-23)30(38)26-28(40-22(4)34-26)24-13-9-6-10-14-24/h5-16,20,25H,17-19H2,1-4H3,(H,32,37)
InChIKeyPXSWQPZMPXREGK-UHFFFAOYSA-N
MW571.77 g/mol
LogP6.62
Rot. Bonds10

About N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide (PubChem CID 67446951) has the molecular formula C31H33N5O2S2 and a molecular weight of 571.77 g/mol. Its IUPAC name is N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
PubChem CID67446951
Molecular FormulaC31H33N5O2S2
Molecular Weight571.77 g/mol
Exact Mass571.21
IUPAC NameN-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
SMILESCc1nc(C(=O)N(Cc2ccccc2)C(CNC(=O)c2c(C)nc3sccn23)CC(C)C)c(-c2ccccc2)s1
InChIInChI=1S/C31H33N5O2S2/c1-20(2)17-25(18-32-29(37)27-21(3)33-31-35(27)15-16-39-31)36(19-23-11-7-5-8-12-23)30(38)26-28(40-22(4)34-26)24-13-9-6-10-14-24/h5-16,20,25H,17-19H2,1-4H3,(H,32,37)
InChIKeyPXSWQPZMPXREGK-UHFFFAOYSA-N
XLogP6.62
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.77
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-3-phenylpropyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25189963
N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-phenylbutyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25189663
N-[(2S)-2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-3-methylbutyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 67446689
6-methyl-N-[2-[methyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-3-phenylpropyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25189856
N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]ethyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25189440
6-methyl-N-[2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-3-phenylpropyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25189907
N-[(2S)-2-[benzyl-(2-phenylbenzoyl)amino]-2-cyclopropylethyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 67445381
6-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 126471386
6-methyl-N-[(2R)-3-phenyl-2-[(2-phenylbenzoyl)amino]propyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 67449083
6-methyl-N-[3-(methylamino)-4-phenylbutyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 77254133
6-methyl-N-[3-methyl-2-[(2-phenylbenzoyl)amino]butyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 67448084
N-[1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N-benzyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 67447704

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?
The IUPAC name of N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide (CID 67446951) is N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?
The canonical SMILES for N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide is Cc1nc(C(=O)N(Cc2ccccc2)C(CNC(=O)c2c(C)nc3sccn23)CC(C)C)c(-c2ccccc2)s1.
What is the InChIKey of N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?
The InChIKey is PXSWQPZMPXREGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2S2/c1-20(2)17-25(18-32-29(37)27-21(3)33-31-35(27)15-16-39-31)36(19-23-11-7-5-8-12-23)30(38)26-28(40-22(4)34-26)24-13-9-6-10-14-24/h5-16,20,25H,17-19H2,1-4H3,(H,32,37).
What are the key properties of N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?
N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide has a molecular weight of 571.77 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 67446951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).