(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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate

C28H31N5O3S2 — CID 67411767

IUPAC(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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate
SMILESCc1nc(C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2CNC(=O)Oc2c(C)nc3sccn23)c(-c2ccc(C)c(C)c2)s1
InChIInChI=1S/C28H31N5O3S2/c1-15-8-9-19(12-16(15)2)24-23(31-18(4)38-24)25(34)33-14-20-6-5-7-21(20)22(33)13-29-28(35)36-26-17(3)30-27-32(26)10-11-37-27/h8-12,20-22H,5-7,13-14H2,1-4H3,(H,29,35)/t20-,21-,22+/m0/s1
InChIKeyPZNBKGJFNZJIOF-FDFHNCONSA-N
MW549.72 g/mol
LogP5.78
Rot. Bonds5

About (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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate

(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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate (PubChem CID 67411767) has the molecular formula C28H31N5O3S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is (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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate.

Molecular Properties

Compound Name(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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate
PubChem CID67411767
Molecular FormulaC28H31N5O3S2
Molecular Weight549.72 g/mol
Exact Mass549.19
IUPAC Name(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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate
SMILESCc1nc(C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2CNC(=O)Oc2c(C)nc3sccn23)c(-c2ccc(C)c(C)c2)s1
InChIInChI=1S/C28H31N5O3S2/c1-15-8-9-19(12-16(15)2)24-23(31-18(4)38-24)25(34)33-14-20-6-5-7-21(20)22(33)13-29-28(35)36-26-17(3)30-27-32(26)10-11-37-27/h8-12,20-22H,5-7,13-14H2,1-4H3,(H,29,35)/t20-,21-,22+/m0/s1
InChIKeyPZNBKGJFNZJIOF-FDFHNCONSA-N
XLogP5.78
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate?
The IUPAC name of (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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate (CID 67411767) is (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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate.
What is the SMILES notation for (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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate?
The canonical SMILES for (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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate is Cc1nc(C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2CNC(=O)Oc2c(C)nc3sccn23)c(-c2ccc(C)c(C)c2)s1.
What is the InChIKey of (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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate?
The InChIKey is PZNBKGJFNZJIOF-FDFHNCONSA-N. The full InChI is InChI=1S/C28H31N5O3S2/c1-15-8-9-19(12-16(15)2)24-23(31-18(4)38-24)25(34)33-14-20-6-5-7-21(20)22(33)13-29-28(35)36-26-17(3)30-27-32(26)10-11-37-27/h8-12,20-22H,5-7,13-14H2,1-4H3,(H,29,35)/t20-,21-,22+/m0/s1.
What are the key properties of (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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate?
(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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate has a molecular weight of 549.72 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate is sourced from PubChem (CID 67411767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).