2-[(1-oxothian-4-yl)amino]-N-pentan-3-ylpropanamide

C13H26N2O2S — CID 113479881

IUPAC2-[(1-oxothian-4-yl)amino]-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)C(C)NC1CCS(=O)CC1
InChIInChI=1S/C13H26N2O2S/c1-4-11(5-2)15-13(16)10(3)14-12-6-8-18(17)9-7-12/h10-12,14H,4-9H2,1-3H3,(H,15,16)
InChIKeyCBFXZHVHNTUAET-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.18
Rot. Bonds6

About 2-[(1-oxothian-4-yl)amino]-N-pentan-3-ylpropanamide

2-[(1-oxothian-4-yl)amino]-N-pentan-3-ylpropanamide (PubChem CID 113479881) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-[(1-oxothian-4-yl)amino]-N-pentan-3-ylpropanamide.

Molecular Properties

Compound Name2-[(1-oxothian-4-yl)amino]-N-pentan-3-ylpropanamide
PubChem CID113479881
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name2-[(1-oxothian-4-yl)amino]-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)C(C)NC1CCS(=O)CC1
InChIInChI=1S/C13H26N2O2S/c1-4-11(5-2)15-13(16)10(3)14-12-6-8-18(17)9-7-12/h10-12,14H,4-9H2,1-3H3,(H,15,16)
InChIKeyCBFXZHVHNTUAET-UHFFFAOYSA-N
XLogP1.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methoxycyclobutyl)amino]-N-pentan-3-ylpropanamide
CID 104589297
2-[(6-oxopiperidin-3-yl)amino]-N-pentan-3-ylpropanamide
CID 63662471
2-(1-cyclohexylethylamino)-N-pentan-3-ylpropanamide
CID 62405918
2-[(2,2-dimethylcyclopentyl)amino]-N-pentan-3-ylpropanamide
CID 79861523
N-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]cyclobutanecarboxamide
CID 71934065
2-[(2-oxooxolan-3-yl)amino]-N-pentan-3-ylpropanamide
CID 46398330
2-[(1,3-dimethylpiperidin-4-yl)amino]-N-pentan-3-ylpropanamide
CID 115649947
2-[(4-hydroxycyclohexyl)amino]-N-propan-2-ylpropanamide
CID 103602120
2-(2-cyclobutylethylamino)-N-pentan-3-ylpropanamide
CID 115688578
N-cyclopropyl-4-[[1-oxo-1-(pentan-3-ylamino)propan-2-yl]amino]butanamide
CID 79393960
N-[(1S)-1-cyclopentylethyl]-1-oxothian-4-amine
CID 81385845
2-(cyclopropylamino)-N,N-diethylpropanamide
CID 43113043

Frequently Asked Questions

What is the IUPAC name of 2-[(1-oxothian-4-yl)amino]-N-pentan-3-ylpropanamide?
The IUPAC name of 2-[(1-oxothian-4-yl)amino]-N-pentan-3-ylpropanamide (CID 113479881) is 2-[(1-oxothian-4-yl)amino]-N-pentan-3-ylpropanamide.
What is the SMILES notation for 2-[(1-oxothian-4-yl)amino]-N-pentan-3-ylpropanamide?
The canonical SMILES for 2-[(1-oxothian-4-yl)amino]-N-pentan-3-ylpropanamide is CCC(CC)NC(=O)C(C)NC1CCS(=O)CC1.
What is the InChIKey of 2-[(1-oxothian-4-yl)amino]-N-pentan-3-ylpropanamide?
The InChIKey is CBFXZHVHNTUAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-4-11(5-2)15-13(16)10(3)14-12-6-8-18(17)9-7-12/h10-12,14H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[(1-oxothian-4-yl)amino]-N-pentan-3-ylpropanamide?
2-[(1-oxothian-4-yl)amino]-N-pentan-3-ylpropanamide has a molecular weight of 274.43 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-oxothian-4-yl)amino]-N-pentan-3-ylpropanamide is sourced from PubChem (CID 113479881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).