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

C27H29N5O2S2 — CID 25154547

IUPACN-[[(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
SMILESCc1ccccc1-c1nc(C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)c2c(C)nc3sccn23)cs1
InChIInChI=1S/C27H29N5O2S2/c1-15-10-18-13-32(26(34)21-14-36-25(30-21)19-7-5-4-6-16(19)2)22(20(18)11-15)12-28-24(33)23-17(3)29-27-31(23)8-9-35-27/h4-9,14-15,18,20,22H,10-13H2,1-3H3,(H,28,33)/t15?,18-,20-,22+/m0/s1
InChIKeySIZUYKIASAREIS-KIUDZKHMSA-N
MW519.70 g/mol
LogP5.05
Rot. Bonds5

About 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

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 (PubChem CID 25154547) has the molecular formula C27H29N5O2S2 and a molecular weight of 519.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID25154547
Molecular FormulaC27H29N5O2S2
Molecular Weight519.70 g/mol
Exact Mass519.18
IUPAC NameN-[[(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
SMILESCc1ccccc1-c1nc(C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)c2c(C)nc3sccn23)cs1
InChIInChI=1S/C27H29N5O2S2/c1-15-10-18-13-32(26(34)21-14-36-25(30-21)19-7-5-4-6-16(19)2)22(20(18)11-15)12-28-24(33)23-17(3)29-27-31(23)8-9-35-27/h4-9,14-15,18,20,22H,10-13H2,1-3H3,(H,28,33)/t15?,18-,20-,22+/m0/s1
InChIKeySIZUYKIASAREIS-KIUDZKHMSA-N
XLogP5.05
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.70
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1-c1nc(C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)c2c(C)nc3sccn23)cs1.
What is the InChIKey of 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?
The InChIKey is SIZUYKIASAREIS-KIUDZKHMSA-N. The full InChI is InChI=1S/C27H29N5O2S2/c1-15-10-18-13-32(26(34)21-14-36-25(30-21)19-7-5-4-6-16(19)2)22(20(18)11-15)12-28-24(33)23-17(3)29-27-31(23)8-9-35-27/h4-9,14-15,18,20,22H,10-13H2,1-3H3,(H,28,33)/t15?,18-,20-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 519.70 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25154547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).