N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

C27H34ClFN4O2S — CID 11180146

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 11180146) has the molecular formula C27H34ClFN4O2S and a molecular weight of 533.11 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
• PubChem CID: 11180146
• Molecular Formula: C27H34ClFN4O2S
• Molecular Weight: 533.11 g/mol
• Exact Mass: 532.21
• IUPAC Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
• SMILES: O=C(CC1CCCCC1)Nc1nc2c(s1)CCCC2C(=O)NC1CCN(Cc2c(F)cccc2Cl)C1
• InChI: InChI=1S/C27H34ClFN4O2S/c28-21-9-5-10-22(29)20(21)16-33-13-12-18(15-33)30-26(35)19-8-4-11-23-25(19)32-27(36-23)31-24(34)14-17-6-2-1-3-7-17/h5,9-10,17-19H,1-4,6-8,11-16H2,(H,30,35)(H,31,32,34)
• InChIKey: VUNKQAJGJZPFLJ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.11
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?

The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 11180146) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?

The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is O=C(CC1CCCCC1)Nc1nc2c(s1)CCCC2C(=O)NC1CCN(Cc2c(F)cccc2Cl)C1.

What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?

The InChIKey is VUNKQAJGJZPFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN4O2S/c28-21-9-5-10-22(29)20(21)16-33-13-12-18(15-33)30-26(35)19-8-4-11-23-25(19)32-27(36-23)31-24(34)14-17-6-2-1-3-7-17/h5,9-10,17-19H,1-4,6-8,11-16H2,(H,30,35)(H,31,32,34).

What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 533.11 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 11180146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).