1-(4-chloro-1,3-benzothiazol-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

C27H32ClFN4OS — CID 11214474

IUPAC1-(4-chloro-1,3-benzothiazol-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESO=C(Nc1nc2c(Cl)cccc2s1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C27H32ClFN4OS/c28-22-7-3-9-24-25(22)31-27(35-24)32-26(34)30-23-8-2-1-6-20(23)17-33-14-4-5-19(16-33)15-18-10-12-21(29)13-11-18/h3,7,9-13,19-20,23H,1-2,4-6,8,14-17H2,(H2,30,31,32,34)/t19-,20-,23+/m0/s1
InChIKeyCCWUVBRDCQPCJX-SXWKCWPCSA-N
MW515.10 g/mol
LogP6.72
Rot. Bonds6

About 1-(4-chloro-1,3-benzothiazol-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

1-(4-chloro-1,3-benzothiazol-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (PubChem CID 11214474) has the molecular formula C27H32ClFN4OS and a molecular weight of 515.10 g/mol. Its IUPAC name is 1-(4-chloro-1,3-benzothiazol-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-(4-chloro-1,3-benzothiazol-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
PubChem CID11214474
Molecular FormulaC27H32ClFN4OS
Molecular Weight515.10 g/mol
Exact Mass514.20
IUPAC Name1-(4-chloro-1,3-benzothiazol-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESO=C(Nc1nc2c(Cl)cccc2s1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C27H32ClFN4OS/c28-22-7-3-9-24-25(22)31-27(35-24)32-26(34)30-23-8-2-1-6-20(23)17-33-14-4-5-19(16-33)15-18-10-12-21(29)13-11-18/h3,7,9-13,19-20,23H,1-2,4-6,8,14-17H2,(H2,30,31,32,34)/t19-,20-,23+/m0/s1
InChIKeyCCWUVBRDCQPCJX-SXWKCWPCSA-N
XLogP6.72
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.10
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(4-chloro-1,3-benzothiazol-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-benzothiazol-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The IUPAC name of 1-(4-chloro-1,3-benzothiazol-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (CID 11214474) is 1-(4-chloro-1,3-benzothiazol-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.
What is the SMILES notation for 1-(4-chloro-1,3-benzothiazol-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The canonical SMILES for 1-(4-chloro-1,3-benzothiazol-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is O=C(Nc1nc2c(Cl)cccc2s1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-chloro-1,3-benzothiazol-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The InChIKey is CCWUVBRDCQPCJX-SXWKCWPCSA-N. The full InChI is InChI=1S/C27H32ClFN4OS/c28-22-7-3-9-24-25(22)31-27(35-24)32-26(34)30-23-8-2-1-6-20(23)17-33-14-4-5-19(16-33)15-18-10-12-21(29)13-11-18/h3,7,9-13,19-20,23H,1-2,4-6,8,14-17H2,(H2,30,31,32,34)/t19-,20-,23+/m0/s1.
What are the key properties of 1-(4-chloro-1,3-benzothiazol-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
1-(4-chloro-1,3-benzothiazol-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea has a molecular weight of 515.10 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-benzothiazol-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is sourced from PubChem (CID 11214474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).