N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-pentylbenzamide

C22H29N3O3S — CID 4178984

IUPACN-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(CC(=O)Nc2nccs2)CC2CCCO2)cc1
InChIInChI=1S/C22H29N3O3S/c1-2-3-4-6-17-8-10-18(11-9-17)21(27)25(15-19-7-5-13-28-19)16-20(26)24-22-23-12-14-29-22/h8-12,14,19H,2-7,13,15-16H2,1H3,(H,23,24,26)
InChIKeyXNHYYPRRVMVLFI-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.14
Rot. Bonds10

About N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-pentylbenzamide

N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-pentylbenzamide (PubChem CID 4178984) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-pentylbenzamide
PubChem CID4178984
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(CC(=O)Nc2nccs2)CC2CCCO2)cc1
InChIInChI=1S/C22H29N3O3S/c1-2-3-4-6-17-8-10-18(11-9-17)21(27)25(15-19-7-5-13-28-19)16-20(26)24-22-23-12-14-29-22/h8-12,14,19H,2-7,13,15-16H2,1H3,(H,23,24,26)
InChIKeyXNHYYPRRVMVLFI-UHFFFAOYSA-N
XLogP4.14
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 4554297
4-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 7225517
2,2-dimethyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide
CID 4582238
4-butoxy-N-(cyclohexylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 4168579
N-tert-butyl-4-butyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 4067037
N'-[[(2S)-oxolan-2-yl]methyl]-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 7224314
1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3-thiazol-2-yl)urea
CID 94503654
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1059457
N-(cyclohexylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 4155344
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-butyl-N-(oxolan-2-ylmethyl)benzamide
CID 4178537
N-(cyclopropylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 5105483
4-butyl-N-(cyclohexylmethyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 42770379

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-pentylbenzamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-pentylbenzamide (CID 4178984) is N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-pentylbenzamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-pentylbenzamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)N(CC(=O)Nc2nccs2)CC2CCCO2)cc1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-pentylbenzamide?
The InChIKey is XNHYYPRRVMVLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-2-3-4-6-17-8-10-18(11-9-17)21(27)25(15-19-7-5-13-28-19)16-20(26)24-22-23-12-14-29-22/h8-12,14,19H,2-7,13,15-16H2,1H3,(H,23,24,26).
What are the key properties of N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-pentylbenzamide?
N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-pentylbenzamide has a molecular weight of 415.56 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-pentylbenzamide is sourced from PubChem (CID 4178984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).