N-[[(1S,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-9-oxofluorene-2-carboxamide

C33H34N4O2S — CID 58098203

IUPACN-[[(1S,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-9-oxofluorene-2-carboxamide
SMILESO=C(NC[C@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1)c1ccc2c(c1)C(=O)c1ccccc1-2
InChIInChI=1S/C33H34N4O2S/c38-31-27-10-4-3-9-25(27)26-14-13-22(19-29(26)31)33(39)34-20-23-7-1-2-8-24(23)21-36-15-17-37(18-16-36)32-28-11-5-6-12-30(28)40-35-32/h3-6,9-14,19,23-24H,1-2,7-8,15-18,20-21H2,(H,34,39)/t23-,24+/m1/s1
InChIKeyWJWPLRFCZSSYJO-RPWUZVMVSA-N
MW550.73 g/mol
LogP5.87
Rot. Bonds6

About N-[[(1S,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-9-oxofluorene-2-carboxamide

N-[[(1S,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-9-oxofluorene-2-carboxamide (PubChem CID 58098203) has the molecular formula C33H34N4O2S and a molecular weight of 550.73 g/mol. Its IUPAC name is N-[[(1S,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-9-oxofluorene-2-carboxamide.

Molecular Properties

Compound NameN-[[(1S,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-9-oxofluorene-2-carboxamide
PubChem CID58098203
Molecular FormulaC33H34N4O2S
Molecular Weight550.73 g/mol
Exact Mass550.24
IUPAC NameN-[[(1S,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-9-oxofluorene-2-carboxamide
SMILESO=C(NC[C@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1)c1ccc2c(c1)C(=O)c1ccccc1-2
InChIInChI=1S/C33H34N4O2S/c38-31-27-10-4-3-9-25(27)26-14-13-22(19-29(26)31)33(39)34-20-23-7-1-2-8-24(23)21-36-15-17-37(18-16-36)32-28-11-5-6-12-30(28)40-35-32/h3-6,9-14,19,23-24H,1-2,7-8,15-18,20-21H2,(H,34,39)/t23-,24+/m1/s1
InChIKeyWJWPLRFCZSSYJO-RPWUZVMVSA-N
XLogP5.87
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.73
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-9-oxofluorene-2-carboxamide?
The IUPAC name of N-[[(1S,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-9-oxofluorene-2-carboxamide (CID 58098203) is N-[[(1S,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-9-oxofluorene-2-carboxamide.
What is the SMILES notation for N-[[(1S,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-9-oxofluorene-2-carboxamide?
The canonical SMILES for N-[[(1S,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-9-oxofluorene-2-carboxamide is O=C(NC[C@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1)c1ccc2c(c1)C(=O)c1ccccc1-2.
What is the InChIKey of N-[[(1S,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-9-oxofluorene-2-carboxamide?
The InChIKey is WJWPLRFCZSSYJO-RPWUZVMVSA-N. The full InChI is InChI=1S/C33H34N4O2S/c38-31-27-10-4-3-9-25(27)26-14-13-22(19-29(26)31)33(39)34-20-23-7-1-2-8-24(23)21-36-15-17-37(18-16-36)32-28-11-5-6-12-30(28)40-35-32/h3-6,9-14,19,23-24H,1-2,7-8,15-18,20-21H2,(H,34,39)/t23-,24+/m1/s1.
What are the key properties of N-[[(1S,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-9-oxofluorene-2-carboxamide?
N-[[(1S,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-9-oxofluorene-2-carboxamide has a molecular weight of 550.73 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-9-oxofluorene-2-carboxamide is sourced from PubChem (CID 58098203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).