N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-phenoxybenzamide

C32H35FN4O2S — CID 58098175

IUPACN-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-phenoxybenzamide
SMILESO=C(NC[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3cc(F)ccc23)CC1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C32H35FN4O2S/c33-26-13-14-29-30(20-26)40-35-31(29)37-17-15-36(16-18-37)22-25-8-5-4-7-24(25)21-34-32(38)23-9-6-12-28(19-23)39-27-10-2-1-3-11-27/h1-3,6,9-14,19-20,24-25H,4-5,7-8,15-18,21-22H2,(H,34,38)/t24-,25-/m0/s1
InChIKeyBYKWHLQVFTYVAK-DQEYMECFSA-N
MW558.72 g/mol
LogP6.59
Rot. Bonds8

About N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-phenoxybenzamide

N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-phenoxybenzamide (PubChem CID 58098175) has the molecular formula C32H35FN4O2S and a molecular weight of 558.72 g/mol. Its IUPAC name is N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-phenoxybenzamide
PubChem CID58098175
Molecular FormulaC32H35FN4O2S
Molecular Weight558.72 g/mol
Exact Mass558.25
IUPAC NameN-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-phenoxybenzamide
SMILESO=C(NC[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3cc(F)ccc23)CC1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C32H35FN4O2S/c33-26-13-14-29-30(20-26)40-35-31(29)37-17-15-36(16-18-37)22-25-8-5-4-7-24(25)21-34-32(38)23-9-6-12-28(19-23)39-27-10-2-1-3-11-27/h1-3,6,9-14,19-20,24-25H,4-5,7-8,15-18,21-22H2,(H,34,38)/t24-,25-/m0/s1
InChIKeyBYKWHLQVFTYVAK-DQEYMECFSA-N
XLogP6.59
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-phenoxybenzamide?
The IUPAC name of N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-phenoxybenzamide (CID 58098175) is N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-phenoxybenzamide.
What is the SMILES notation for N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-phenoxybenzamide?
The canonical SMILES for N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-phenoxybenzamide is O=C(NC[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3cc(F)ccc23)CC1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-phenoxybenzamide?
The InChIKey is BYKWHLQVFTYVAK-DQEYMECFSA-N. The full InChI is InChI=1S/C32H35FN4O2S/c33-26-13-14-29-30(20-26)40-35-31(29)37-17-15-36(16-18-37)22-25-8-5-4-7-24(25)21-34-32(38)23-9-6-12-28(19-23)39-27-10-2-1-3-11-27/h1-3,6,9-14,19-20,24-25H,4-5,7-8,15-18,21-22H2,(H,34,38)/t24-,25-/m0/s1.
What are the key properties of N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-phenoxybenzamide?
N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-phenoxybenzamide has a molecular weight of 558.72 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-phenoxybenzamide is sourced from PubChem (CID 58098175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).