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

C23H31FN4OS — CID 11419003

IUPAC1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea
SMILESO=C(Nc1nccs1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C23H31FN4OS/c24-20-9-7-17(8-10-20)14-18-4-3-12-28(15-18)16-19-5-1-2-6-21(19)26-22(29)27-23-25-11-13-30-23/h7-11,13,18-19,21H,1-6,12,14-16H2,(H2,25,26,27,29)/t18-,19-,21+/m0/s1
InChIKeyZKBWZHHPBACPCQ-IRFCIJBXSA-N
MW430.59 g/mol
LogP4.92
Rot. Bonds6

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

1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 11419003) has the molecular formula C23H31FN4OS and a molecular weight of 430.59 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID11419003
Molecular FormulaC23H31FN4OS
Molecular Weight430.59 g/mol
Exact Mass430.22
IUPAC Name1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea
SMILESO=C(Nc1nccs1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C23H31FN4OS/c24-20-9-7-17(8-10-20)14-18-4-3-12-28(15-18)16-19-5-1-2-6-21(19)26-22(29)27-23-25-11-13-30-23/h7-11,13,18-19,21H,1-6,12,14-16H2,(H2,25,26,27,29)/t18-,19-,21+/m0/s1
InChIKeyZKBWZHHPBACPCQ-IRFCIJBXSA-N
XLogP4.92
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea (CID 11419003) is 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea is O=C(Nc1nccs1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is ZKBWZHHPBACPCQ-IRFCIJBXSA-N. The full InChI is InChI=1S/C23H31FN4OS/c24-20-9-7-17(8-10-20)14-18-4-3-12-28(15-18)16-19-5-1-2-6-21(19)26-22(29)27-23-25-11-13-30-23/h7-11,13,18-19,21H,1-6,12,14-16H2,(H2,25,26,27,29)/t18-,19-,21+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea?
1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 430.59 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 11419003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).