4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)oxane-4-carboxamide

C13H24N2O5S — CID 115439230

IUPAC4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)oxane-4-carboxamide
SMILESNCC1(C(=O)N(CCO)C2CCS(=O)(=O)C2)CCOCC1
InChIInChI=1S/C13H24N2O5S/c14-10-13(2-6-20-7-3-13)12(17)15(4-5-16)11-1-8-21(18,19)9-11/h11,16H,1-10,14H2
InChIKeyCKMHKSROTNADQN-UHFFFAOYSA-N
MW320.41 g/mol
LogP-1.25
Rot. Bonds5

About 4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)oxane-4-carboxamide

4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)oxane-4-carboxamide (PubChem CID 115439230) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)oxane-4-carboxamide
PubChem CID115439230
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)oxane-4-carboxamide
SMILESNCC1(C(=O)N(CCO)C2CCS(=O)(=O)C2)CCOCC1
InChIInChI=1S/C13H24N2O5S/c14-10-13(2-6-20-7-3-13)12(17)15(4-5-16)11-1-8-21(18,19)9-11/h11,16H,1-10,14H2
InChIKeyCKMHKSROTNADQN-UHFFFAOYSA-N
XLogP-1.25
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylcyclopropane-1-carboxamide
CID 115452794
4-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide
CID 115294208
4-(aminomethyl)-N-cyclopropyl-N-(3-methylbutyl)oxane-4-carboxamide
CID 78977172
2-hydroxyethyl N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamate
CID 79345370
3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyloxolane-3-carboxamide
CID 64891148
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)propanamide
CID 60743082
1-(aminomethyl)-N-cyclopentyl-N-(2-hydroxyethyl)-4-methylcyclohexane-1-carboxamide
CID 115441773
potassium N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate
CID 18876358
4-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993094
2-amino-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)butanediamide
CID 54870819
1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea
CID 18801531
2-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978363

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)oxane-4-carboxamide (CID 115439230) is 4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)oxane-4-carboxamide is NCC1(C(=O)N(CCO)C2CCS(=O)(=O)C2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)oxane-4-carboxamide?
The InChIKey is CKMHKSROTNADQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c14-10-13(2-6-20-7-3-13)12(17)15(4-5-16)11-1-8-21(18,19)9-11/h11,16H,1-10,14H2.
What are the key properties of 4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)oxane-4-carboxamide?
4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)oxane-4-carboxamide has a molecular weight of 320.41 g/mol, XLogP of -1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)oxane-4-carboxamide is sourced from PubChem (CID 115439230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).