N-[4-[(1,1-dioxothian-4-yl)amino]-2-methylpentan-2-yl]acetamide

C13H26N2O3S — CID 131913138

IUPACN-[4-[(1,1-dioxothian-4-yl)amino]-2-methylpentan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)CC(C)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H26N2O3S/c1-10(9-13(3,4)15-11(2)16)14-12-5-7-19(17,18)8-6-12/h10,12,14H,5-9H2,1-4H3,(H,15,16)
InChIKeyCDCLAYFDMDMNPW-UHFFFAOYSA-N
MW290.43 g/mol
LogP0.85
Rot. Bonds5

About N-[4-[(1,1-dioxothian-4-yl)amino]-2-methylpentan-2-yl]acetamide

N-[4-[(1,1-dioxothian-4-yl)amino]-2-methylpentan-2-yl]acetamide (PubChem CID 131913138) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is N-[4-[(1,1-dioxothian-4-yl)amino]-2-methylpentan-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[(1,1-dioxothian-4-yl)amino]-2-methylpentan-2-yl]acetamide
PubChem CID131913138
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC NameN-[4-[(1,1-dioxothian-4-yl)amino]-2-methylpentan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)CC(C)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H26N2O3S/c1-10(9-13(3,4)15-11(2)16)14-12-5-7-19(17,18)8-6-12/h10,12,14H,5-9H2,1-4H3,(H,15,16)
InChIKeyCDCLAYFDMDMNPW-UHFFFAOYSA-N
XLogP0.85
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxothian-4-yl)amino]propanamide
CID 43545283
2-[(1,1-dioxothiolan-3-yl)amino]propan-1-ol
CID 61058037
(2S)-2-[(1,1-dioxothian-4-yl)amino]-3-methylbutan-1-ol
CID 79253470
N-(2,4-dimethyl-5-oxohexan-2-yl)acetamide
CID 153336695
N-[2-[(1,1-dioxothian-4-yl)amino]propyl]propane-1-sulfonamide
CID 131900362
2-[(1,1-dioxothiepan-4-yl)amino]propanoic acid
CID 164654865
tert-butyl N-[2-[(1,1-dioxothian-4-yl)amino]-4-methylpentyl]carbamate
CID 107252296
1-[2-[(1,1-dioxothian-4-yl)amino]propyl]pyrrolidin-2-one
CID 54865825
N-(2-methylbutan-2-yl)-1,1-dioxothian-4-amine
CID 43511422
N-(6-methylhept-5-en-2-yl)-1,1-dioxothiolan-3-amine
CID 115707641
1,1-dioxo-N-(4-phenylbutan-2-yl)thian-4-amine
CID 43511639
2-[(1,1-dioxothian-4-yl)amino]-3-methoxypropanoic acid
CID 103239254

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,1-dioxothian-4-yl)amino]-2-methylpentan-2-yl]acetamide?
The IUPAC name of N-[4-[(1,1-dioxothian-4-yl)amino]-2-methylpentan-2-yl]acetamide (CID 131913138) is N-[4-[(1,1-dioxothian-4-yl)amino]-2-methylpentan-2-yl]acetamide.
What is the SMILES notation for N-[4-[(1,1-dioxothian-4-yl)amino]-2-methylpentan-2-yl]acetamide?
The canonical SMILES for N-[4-[(1,1-dioxothian-4-yl)amino]-2-methylpentan-2-yl]acetamide is CC(=O)NC(C)(C)CC(C)NC1CCS(=O)(=O)CC1.
What is the InChIKey of N-[4-[(1,1-dioxothian-4-yl)amino]-2-methylpentan-2-yl]acetamide?
The InChIKey is CDCLAYFDMDMNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-10(9-13(3,4)15-11(2)16)14-12-5-7-19(17,18)8-6-12/h10,12,14H,5-9H2,1-4H3,(H,15,16).
What are the key properties of N-[4-[(1,1-dioxothian-4-yl)amino]-2-methylpentan-2-yl]acetamide?
N-[4-[(1,1-dioxothian-4-yl)amino]-2-methylpentan-2-yl]acetamide has a molecular weight of 290.43 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1,1-dioxothian-4-yl)amino]-2-methylpentan-2-yl]acetamide is sourced from PubChem (CID 131913138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).