3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide

C17H26N2O3S — CID 109026349

IUPAC3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(C)(C)c1ccccc1NCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N2O3S/c1-17(2,3)14-6-4-5-7-15(14)18-10-8-16(20)19-13-9-11-23(21,22)12-13/h4-7,13,18H,8-12H2,1-3H3,(H,19,20)
InChIKeyLUIQYOTUCWQQBM-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.09
Rot. Bonds5

About 3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide

3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 109026349) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID109026349
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(C)(C)c1ccccc1NCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N2O3S/c1-17(2,3)14-6-4-5-7-15(14)18-10-8-16(20)19-13-9-11-23(21,22)12-13/h4-7,13,18H,8-12H2,1-3H3,(H,19,20)
InChIKeyLUIQYOTUCWQQBM-UHFFFAOYSA-N
XLogP2.09
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dichloroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026419
N-(1,1-dioxothiolan-3-yl)-3-(1-phenylethylamino)propanamide
CID 109020241
4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide
CID 110297964
N-(2-tert-butylphenyl)-1,1-dioxothian-3-amine
CID 63911828
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026399
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026384
methyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026383
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-(1,1-dioxothiolan-3-yl)-3-(quinazolin-4-ylamino)propanamide
CID 110436099
2-chloro-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]benzamide
CID 17471003
N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide
CID 51073754

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 109026349) is 3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide is CC(C)(C)c1ccccc1NCCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is LUIQYOTUCWQQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-17(2,3)14-6-4-5-7-15(14)18-10-8-16(20)19-13-9-11-23(21,22)12-13/h4-7,13,18H,8-12H2,1-3H3,(H,19,20).
What are the key properties of 3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 338.47 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 109026349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).