1-(1,3-benzothiazol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

C27H33FN4OS — CID 11167549

IUPAC1-(1,3-benzothiazol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESO=C(Nc1ccc2ncsc2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C27H33FN4OS/c28-22-9-7-19(8-10-22)14-20-4-3-13-32(16-20)17-21-5-1-2-6-24(21)31-27(33)30-23-11-12-25-26(15-23)34-18-29-25/h7-12,15,18,20-21,24H,1-6,13-14,16-17H2,(H2,30,31,33)/t20-,21-,24+/m0/s1
InChIKeyGUTLQOKVJCDGEX-AWRGLXIESA-N
MW480.65 g/mol
LogP6.07
Rot. Bonds6

About 1-(1,3-benzothiazol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

1-(1,3-benzothiazol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (PubChem CID 11167549) has the molecular formula C27H33FN4OS and a molecular weight of 480.65 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
PubChem CID11167549
Molecular FormulaC27H33FN4OS
Molecular Weight480.65 g/mol
Exact Mass480.24
IUPAC Name1-(1,3-benzothiazol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESO=C(Nc1ccc2ncsc2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C27H33FN4OS/c28-22-9-7-19(8-10-22)14-20-4-3-13-32(16-20)17-21-5-1-2-6-24(21)31-27(33)30-23-11-12-25-26(15-23)34-18-29-25/h7-12,15,18,20-21,24H,1-6,13-14,16-17H2,(H2,30,31,33)/t20-,21-,24+/m0/s1
InChIKeyGUTLQOKVJCDGEX-AWRGLXIESA-N
XLogP6.07
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (CID 11167549) is 1-(1,3-benzothiazol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is O=C(Nc1ccc2ncsc2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-(1,3-benzothiazol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The InChIKey is GUTLQOKVJCDGEX-AWRGLXIESA-N. The full InChI is InChI=1S/C27H33FN4OS/c28-22-9-7-19(8-10-22)14-20-4-3-13-32(16-20)17-21-5-1-2-6-24(21)31-27(33)30-23-11-12-25-26(15-23)34-18-29-25/h7-12,15,18,20-21,24H,1-6,13-14,16-17H2,(H2,30,31,33)/t20-,21-,24+/m0/s1.
What are the key properties of 1-(1,3-benzothiazol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
1-(1,3-benzothiazol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea has a molecular weight of 480.65 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is sourced from PubChem (CID 11167549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).