N-[[(3S,3aS,6aR)-2-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

C28H31N5O3S2 — CID 25154505

IUPACN-[[(3S,3aS,6aR)-2-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
SMILESCOc1ccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)c2c(C)nc3sccn23)cc1
InChIInChI=1S/C28H31N5O3S2/c1-15-11-19-14-33(27(35)23-25(38-17(3)31-23)18-5-7-20(36-4)8-6-18)22(21(19)12-15)13-29-26(34)24-16(2)30-28-32(24)9-10-37-28/h5-10,15,19,21-22H,11-14H2,1-4H3,(H,29,34)/t15?,19-,21-,22+/m0/s1
InChIKeyVHKHWABOWLGLAL-CNMCWOAUSA-N
MW549.72 g/mol
LogP5.06
Rot. Bonds6

About N-[[(3S,3aS,6aR)-2-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

N-[[(3S,3aS,6aR)-2-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide (PubChem CID 25154505) has the molecular formula C28H31N5O3S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is N-[[(3S,3aS,6aR)-2-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(3S,3aS,6aR)-2-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
PubChem CID25154505
Molecular FormulaC28H31N5O3S2
Molecular Weight549.72 g/mol
Exact Mass549.19
IUPAC NameN-[[(3S,3aS,6aR)-2-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
SMILESCOc1ccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)c2c(C)nc3sccn23)cc1
InChIInChI=1S/C28H31N5O3S2/c1-15-11-19-14-33(27(35)23-25(38-17(3)31-23)18-5-7-20(36-4)8-6-18)22(21(19)12-15)13-29-26(34)24-16(2)30-28-32(24)9-10-37-28/h5-10,15,19,21-22H,11-14H2,1-4H3,(H,29,34)/t15?,19-,21-,22+/m0/s1
InChIKeyVHKHWABOWLGLAL-CNMCWOAUSA-N
XLogP5.06
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[(3S,3aS,6aR)-2-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide with MolForge

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Related Compounds

6-methyl-N-[[(1S,2S,5R)-3-[2-methyl-5-(2-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25183281
N-[[(3S,3aS,6aR)-2-[2-(3-methoxyphenyl)benzoyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25154617
N-[[(3S,3aS,6aR)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25154116
N-[[(1S,2S,5R)-3-[4-(4-fluorophenyl)-2-methyl-1,3-thiazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 66998605
(6-methylimidazo[2,1-b][1,3]thiazol-5-yl) N-[[(3S,3aS,6aR)-2-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate
CID 67409779
(6-methylimidazo[2,1-b][1,3]thiazol-5-yl) N-[[(1S,2S,5R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
CID 68633903
N-[[(3S,3aS,6aR)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25154461
N-[[(3S,3aS,6aR)-5-methyl-2-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25154547
N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25073410
N-[[(1R,2S,5S)-3-[2-(3-hydroxypropyl)-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 44563904
imidazo[2,1-b][1,3]thiazol-6-yl N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate
CID 67412580
6-methyl-N-[[(1S,2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 66998657

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS,6aR)-2-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?
The IUPAC name of N-[[(3S,3aS,6aR)-2-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide (CID 25154505) is N-[[(3S,3aS,6aR)-2-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide.
What is the SMILES notation for N-[[(3S,3aS,6aR)-2-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?
The canonical SMILES for N-[[(3S,3aS,6aR)-2-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide is COc1ccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)c2c(C)nc3sccn23)cc1.
What is the InChIKey of N-[[(3S,3aS,6aR)-2-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?
The InChIKey is VHKHWABOWLGLAL-CNMCWOAUSA-N. The full InChI is InChI=1S/C28H31N5O3S2/c1-15-11-19-14-33(27(35)23-25(38-17(3)31-23)18-5-7-20(36-4)8-6-18)22(21(19)12-15)13-29-26(34)24-16(2)30-28-32(24)9-10-37-28/h5-10,15,19,21-22H,11-14H2,1-4H3,(H,29,34)/t15?,19-,21-,22+/m0/s1.
What are the key properties of N-[[(3S,3aS,6aR)-2-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?
N-[[(3S,3aS,6aR)-2-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide has a molecular weight of 549.72 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS,6aR)-2-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 25154505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).