N-[4-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]propanamide

C27H40FN5O2S — CID 91199244

IUPACN-[4-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]propanamide
SMILESCCCN(CCCc1ccc(F)cc1)CC1CCC(NC(=O)CC)CC1NC(=O)Nc1nc(C)cs1
InChIInChI=1S/C27H40FN5O2S/c1-4-14-33(15-6-7-20-8-11-22(28)12-9-20)17-21-10-13-23(30-25(34)5-2)16-24(21)31-26(35)32-27-29-19(3)18-36-27/h8-9,11-12,18,21,23-24H,4-7,10,13-17H2,1-3H3,(H,30,34)(H2,29,31,32,35)
InChIKeySNEGAYAVWBILMU-UHFFFAOYSA-N
MW517.72 g/mol
LogP5.12
Rot. Bonds12

About N-[4-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]propanamide

N-[4-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]propanamide (PubChem CID 91199244) has the molecular formula C27H40FN5O2S and a molecular weight of 517.72 g/mol. Its IUPAC name is N-[4-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]propanamide.

Molecular Properties

Compound NameN-[4-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]propanamide
PubChem CID91199244
Molecular FormulaC27H40FN5O2S
Molecular Weight517.72 g/mol
Exact Mass517.29
IUPAC NameN-[4-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]propanamide
SMILESCCCN(CCCc1ccc(F)cc1)CC1CCC(NC(=O)CC)CC1NC(=O)Nc1nc(C)cs1
InChIInChI=1S/C27H40FN5O2S/c1-4-14-33(15-6-7-20-8-11-22(28)12-9-20)17-21-10-13-23(30-25(34)5-2)16-24(21)31-26(35)32-27-29-19(3)18-36-27/h8-9,11-12,18,21,23-24H,4-7,10,13-17H2,1-3H3,(H,30,34)(H2,29,31,32,35)
InChIKeySNEGAYAVWBILMU-UHFFFAOYSA-N
XLogP5.12
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.72
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]propanamide?
The IUPAC name of N-[4-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]propanamide (CID 91199244) is N-[4-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]propanamide.
What is the SMILES notation for N-[4-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]propanamide?
The canonical SMILES for N-[4-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]propanamide is CCCN(CCCc1ccc(F)cc1)CC1CCC(NC(=O)CC)CC1NC(=O)Nc1nc(C)cs1.
What is the InChIKey of N-[4-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]propanamide?
The InChIKey is SNEGAYAVWBILMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FN5O2S/c1-4-14-33(15-6-7-20-8-11-22(28)12-9-20)17-21-10-13-23(30-25(34)5-2)16-24(21)31-26(35)32-27-29-19(3)18-36-27/h8-9,11-12,18,21,23-24H,4-7,10,13-17H2,1-3H3,(H,30,34)(H2,29,31,32,35).
What are the key properties of N-[4-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]propanamide?
N-[4-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]propanamide has a molecular weight of 517.72 g/mol, XLogP of 5.12, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]propanamide is sourced from PubChem (CID 91199244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).