N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]propanamide

C21H32N4O2S — CID 27377343

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
SMILESO=C(CCc1csc(NC(=O)NC2CCCCC2)n1)NCCC1=CCCCC1
InChIInChI=1S/C21H32N4O2S/c26-19(22-14-13-16-7-3-1-4-8-16)12-11-18-15-28-21(24-18)25-20(27)23-17-9-5-2-6-10-17/h7,15,17H,1-6,8-14H2,(H,22,26)(H2,23,24,25,27)
InChIKeyKCPBLZXMPVHVBL-UHFFFAOYSA-N
MW404.58 g/mol
LogP4.54
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]propanamide

N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]propanamide (PubChem CID 27377343) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
PubChem CID27377343
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
SMILESO=C(CCc1csc(NC(=O)NC2CCCCC2)n1)NCCC1=CCCCC1
InChIInChI=1S/C21H32N4O2S/c26-19(22-14-13-16-7-3-1-4-8-16)12-11-18-15-28-21(24-18)25-20(27)23-17-9-5-2-6-10-17/h7,15,17H,1-6,8-14H2,(H,22,26)(H2,23,24,25,27)
InChIKeyKCPBLZXMPVHVBL-UHFFFAOYSA-N
XLogP4.54
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]propanamide (CID 27377343) is N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]propanamide is O=C(CCc1csc(NC(=O)NC2CCCCC2)n1)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]propanamide?
The InChIKey is KCPBLZXMPVHVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c26-19(22-14-13-16-7-3-1-4-8-16)12-11-18-15-28-21(24-18)25-20(27)23-17-9-5-2-6-10-17/h7,15,17H,1-6,8-14H2,(H,22,26)(H2,23,24,25,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]propanamide has a molecular weight of 404.58 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 27377343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).