N-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide

C14H24N2O3S — CID 60952665

IUPACN-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide
SMILESC#CCN(C(=O)CCCNC(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H24N2O3S/c1-4-9-16(13-7-10-20(18,19)11-13)14(17)6-5-8-15-12(2)3/h1,12-13,15H,5-11H2,2-3H3
InChIKeyUJHKQBGSUGAKBY-UHFFFAOYSA-N
MW300.42 g/mol
LogP0.41
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide

N-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide (PubChem CID 60952665) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide
PubChem CID60952665
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide
SMILESC#CCN(C(=O)CCCNC(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H24N2O3S/c1-4-9-16(13-7-10-20(18,19)11-13)14(17)6-5-8-15-12(2)3/h1,12-13,15H,5-11H2,2-3H3
InChIKeyUJHKQBGSUGAKBY-UHFFFAOYSA-N
XLogP0.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(propan-2-ylamino)butanamide
CID 60849550
N-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide
CID 54876509
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropanamide
CID 63374585
2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569635
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide
CID 60948987
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978465
2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide
CID 79814903
2-amino-N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-prop-2-ynylpropanamide
CID 81089343
5-[(1,1-dioxothiolan-3-yl)-ethylamino]-5-oxopentanoic acid
CID 43399752
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpiperidine-3-carboxamide
CID 54874470
2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylsulfonyl-N-prop-2-ynylbutanamide
CID 60953594
4-amino-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyloxolane-3-carboxamide
CID 66237665

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide (CID 60952665) is N-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide is C#CCN(C(=O)CCCNC(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide?
The InChIKey is UJHKQBGSUGAKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-4-9-16(13-7-10-20(18,19)11-13)14(17)6-5-8-15-12(2)3/h1,12-13,15H,5-11H2,2-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide?
N-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide has a molecular weight of 300.42 g/mol, XLogP of 0.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide is sourced from PubChem (CID 60952665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).