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

C21H27N3O4S2 — CID 27376845

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]propanamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc(CCC(=O)NCCC3=CCCCC3)cs2)cc1
InChIInChI=1S/C21H27N3O4S2/c1-28-18-8-10-19(11-9-18)30(26,27)24-21-23-17(15-29-21)7-12-20(25)22-14-13-16-5-3-2-4-6-16/h5,8-11,15H,2-4,6-7,12-14H2,1H3,(H,22,25)(H,23,24)
InChIKeyFOXPUAJFPPLRGE-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.89
Rot. Bonds10

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

N-[2-(cyclohexen-1-yl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]propanamide (PubChem CID 27376845) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]propanamide
PubChem CID27376845
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]propanamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc(CCC(=O)NCCC3=CCCCC3)cs2)cc1
InChIInChI=1S/C21H27N3O4S2/c1-28-18-8-10-19(11-9-18)30(26,27)24-21-23-17(15-29-21)7-12-20(25)22-14-13-16-5-3-2-4-6-16/h5,8-11,15H,2-4,6-7,12-14H2,1H3,(H,22,25)(H,23,24)
InChIKeyFOXPUAJFPPLRGE-UHFFFAOYSA-N
XLogP3.89
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]propanamide
CID 27376809
N-[4-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208641
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide
CID 5108050
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 24594322
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55324521
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
CID 29261446
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]propanediamide
CID 108942894
N-[2-(cyclohexen-1-yl)ethyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanamide
CID 110329851
N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 2175307
3-[acetyl-[2-(4-methoxyphenyl)ethyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 113121461
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44998295
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 110388410

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]propanamide (CID 27376845) is N-[2-(cyclohexen-1-yl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]propanamide is COc1ccc(S(=O)(=O)Nc2nc(CCC(=O)NCCC3=CCCCC3)cs2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]propanamide?
The InChIKey is FOXPUAJFPPLRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-28-18-8-10-19(11-9-18)30(26,27)24-21-23-17(15-29-21)7-12-20(25)22-14-13-16-5-3-2-4-6-16/h5,8-11,15H,2-4,6-7,12-14H2,1H3,(H,22,25)(H,23,24).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]propanamide has a molecular weight of 449.60 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 27376845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).