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

C30H31N5O2S2 — CID 67446689

IUPACN-[(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
SMILESCc1nc(C(=O)N(Cc2ccccc2)[C@H](CNC(=O)c2c(C)nc3sccn23)C(C)C)c(-c2ccccc2)s1
InChIInChI=1S/C30H31N5O2S2/c1-19(2)24(17-31-28(36)26-20(3)32-30-34(26)15-16-38-30)35(18-22-11-7-5-8-12-22)29(37)25-27(39-21(4)33-25)23-13-9-6-10-14-23/h5-16,19,24H,17-18H2,1-4H3,(H,31,36)/t24-/m1/s1
InChIKeySNLZQRJLORZUFF-XMMPIXPASA-N
MW557.75 g/mol
LogP6.23
Rot. Bonds9

About 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

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 (PubChem CID 67446689) has the molecular formula C30H31N5O2S2 and a molecular weight of 557.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID67446689
Molecular FormulaC30H31N5O2S2
Molecular Weight557.75 g/mol
Exact Mass557.19
IUPAC NameN-[(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
SMILESCc1nc(C(=O)N(Cc2ccccc2)[C@H](CNC(=O)c2c(C)nc3sccn23)C(C)C)c(-c2ccccc2)s1
InChIInChI=1S/C30H31N5O2S2/c1-19(2)24(17-31-28(36)26-20(3)32-30-34(26)15-16-38-30)35(18-22-11-7-5-8-12-22)29(37)25-27(39-21(4)33-25)23-13-9-6-10-14-23/h5-16,19,24H,17-18H2,1-4H3,(H,31,36)/t24-/m1/s1
InChIKeySNLZQRJLORZUFF-XMMPIXPASA-N
XLogP6.23
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.75
LogP ≤ 56.23
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]-4-methylpentyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 67446951
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-[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-[methyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-3-phenylpropyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25189856
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-[1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N-benzyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 67447704
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-[3-methyl-2-[(2-phenylbenzoyl)amino]butyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 67448084
6-methyl-N-[3-(methylamino)-4-phenylbutyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 77254133
6-methyl-N-[(2R)-3-phenyl-2-[(2-phenylbenzoyl)amino]propyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 67449083

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C(=O)N(Cc2ccccc2)[C@H](CNC(=O)c2c(C)nc3sccn23)C(C)C)c(-c2ccccc2)s1.
What is the InChIKey of 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?
The InChIKey is SNLZQRJLORZUFF-XMMPIXPASA-N. The full InChI is InChI=1S/C30H31N5O2S2/c1-19(2)24(17-31-28(36)26-20(3)32-30-34(26)15-16-38-30)35(18-22-11-7-5-8-12-22)29(37)25-27(39-21(4)33-25)23-13-9-6-10-14-23/h5-16,19,24H,17-18H2,1-4H3,(H,31,36)/t24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 557.75 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67446689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).