N-[(1,1-dioxothiolan-2-yl)methyl]-4-(propylamino)pyridine-2-carboxamide

C14H21N3O3S — CID 81041211

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-4-(propylamino)pyridine-2-carboxamide
SMILESCCCNc1ccnc(C(=O)NCC2CCCS2(=O)=O)c1
InChIInChI=1S/C14H21N3O3S/c1-2-6-15-11-5-7-16-13(9-11)14(18)17-10-12-4-3-8-21(12,19)20/h5,7,9,12H,2-4,6,8,10H2,1H3,(H,15,16)(H,17,18)
InChIKeyFIGVQUPXGOYKJN-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.21
Rot. Bonds6

About N-[(1,1-dioxothiolan-2-yl)methyl]-4-(propylamino)pyridine-2-carboxamide

N-[(1,1-dioxothiolan-2-yl)methyl]-4-(propylamino)pyridine-2-carboxamide (PubChem CID 81041211) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-4-(propylamino)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-4-(propylamino)pyridine-2-carboxamide
PubChem CID81041211
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-4-(propylamino)pyridine-2-carboxamide
SMILESCCCNc1ccnc(C(=O)NCC2CCCS2(=O)=O)c1
InChIInChI=1S/C14H21N3O3S/c1-2-6-15-11-5-7-16-13(9-11)14(18)17-10-12-4-3-8-21(12,19)20/h5,7,9,12H,2-4,6,8,10H2,1H3,(H,15,16)(H,17,18)
InChIKeyFIGVQUPXGOYKJN-UHFFFAOYSA-N
XLogP1.21
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclohexylmethyl)-4-(propylamino)pyridine-2-carboxamide
CID 62169677
4-[(1,1-dioxothiolan-2-yl)methylamino]-N,N-dimethylpyridine-2-carboxamide
CID 81040809
4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-2-carboxamide
CID 81040301
N-(1,4-dioxan-2-ylmethyl)-4-(propylamino)pyridine-2-carboxamide
CID 62180963
N-(cyclobutylmethyl)-4-(ethylamino)pyridine-2-carboxamide
CID 62167949
4-(propylamino)-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 62172967
N-(4-ethylcyclohexyl)-4-(propylamino)pyridine-2-carboxamide
CID 63498977
N-(oxan-4-yl)-4-(propylamino)pyridine-2-carboxamide
CID 55046881
N-(1,1-dioxothian-3-yl)-4-(ethylamino)pyridine-2-carboxamide
CID 63917314
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-4-amine
CID 103780257
N-pentan-2-yl-4-(propylamino)pyridine-2-carboxamide
CID 62185598
N-ethyl-4-[2-(propylamino)ethylamino]pyridine-2-carboxamide
CID 55101029

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-4-(propylamino)pyridine-2-carboxamide?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-4-(propylamino)pyridine-2-carboxamide (CID 81041211) is N-[(1,1-dioxothiolan-2-yl)methyl]-4-(propylamino)pyridine-2-carboxamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-4-(propylamino)pyridine-2-carboxamide?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-4-(propylamino)pyridine-2-carboxamide is CCCNc1ccnc(C(=O)NCC2CCCS2(=O)=O)c1.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-4-(propylamino)pyridine-2-carboxamide?
The InChIKey is FIGVQUPXGOYKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-2-6-15-11-5-7-16-13(9-11)14(18)17-10-12-4-3-8-21(12,19)20/h5,7,9,12H,2-4,6,8,10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-4-(propylamino)pyridine-2-carboxamide?
N-[(1,1-dioxothiolan-2-yl)methyl]-4-(propylamino)pyridine-2-carboxamide has a molecular weight of 311.41 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-4-(propylamino)pyridine-2-carboxamide is sourced from PubChem (CID 81041211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).