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

C26H27FN6O2S2 — CID 25154116

IUPACN-[[(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
SMILESCc1nc2sccn2c1C(=O)NC[C@@H]1[C@H]2CC(C)C[C@H]2CN1C(=O)c1nc(N)sc1-c1cccc(F)c1
InChIInChI=1S/C26H27FN6O2S2/c1-13-8-16-12-33(24(35)20-22(37-25(28)31-20)15-4-3-5-17(27)10-15)19(18(16)9-13)11-29-23(34)21-14(2)30-26-32(21)6-7-36-26/h3-7,10,13,16,18-19H,8-9,11-12H2,1-2H3,(H2,28,31)(H,29,34)/t13?,16-,18-,19+/m0/s1
InChIKeyHXHVJKZEWIEIOC-CACPTNIBSA-N
MW538.67 g/mol
LogP4.47
Rot. Bonds5

About 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

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 (PubChem CID 25154116) has the molecular formula C26H27FN6O2S2 and a molecular weight of 538.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID25154116
Molecular FormulaC26H27FN6O2S2
Molecular Weight538.67 g/mol
Exact Mass538.16
IUPAC NameN-[[(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
SMILESCc1nc2sccn2c1C(=O)NC[C@@H]1[C@H]2CC(C)C[C@H]2CN1C(=O)c1nc(N)sc1-c1cccc(F)c1
InChIInChI=1S/C26H27FN6O2S2/c1-13-8-16-12-33(24(35)20-22(37-25(28)31-20)15-4-3-5-17(27)10-15)19(18(16)9-13)11-29-23(34)21-14(2)30-26-32(21)6-7-36-26/h3-7,10,13,16,18-19H,8-9,11-12H2,1-2H3,(H2,28,31)(H,29,34)/t13?,16-,18-,19+/m0/s1
InChIKeyHXHVJKZEWIEIOC-CACPTNIBSA-N
XLogP4.47
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2sccn2c1C(=O)NC[C@@H]1[C@H]2CC(C)C[C@H]2CN1C(=O)c1nc(N)sc1-c1cccc(F)c1.
What is the InChIKey of 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?
The InChIKey is HXHVJKZEWIEIOC-CACPTNIBSA-N. The full InChI is InChI=1S/C26H27FN6O2S2/c1-13-8-16-12-33(24(35)20-22(37-25(28)31-20)15-4-3-5-17(27)10-15)19(18(16)9-13)11-29-23(34)21-14(2)30-26-32(21)6-7-36-26/h3-7,10,13,16,18-19H,8-9,11-12H2,1-2H3,(H2,28,31)(H,29,34)/t13?,16-,18-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 538.67 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25154116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).