N-[(1,1-dioxothian-2-yl)methyl]-3,3-dimethylpiperazine-1-carboxamide

C13H25N3O3S — CID 128807353

IUPACN-[(1,1-dioxothian-2-yl)methyl]-3,3-dimethylpiperazine-1-carboxamide
SMILESCC1(C)CN(C(=O)NCC2CCCCS2(=O)=O)CCN1
InChIInChI=1S/C13H25N3O3S/c1-13(2)10-16(7-6-15-13)12(17)14-9-11-5-3-4-8-20(11,18)19/h11,15H,3-10H2,1-2H3,(H,14,17)
InChIKeyMVDOLXGWECTGNY-UHFFFAOYSA-N
MW303.43 g/mol
LogP0.35
Rot. Bonds2

About N-[(1,1-dioxothian-2-yl)methyl]-3,3-dimethylpiperazine-1-carboxamide

N-[(1,1-dioxothian-2-yl)methyl]-3,3-dimethylpiperazine-1-carboxamide (PubChem CID 128807353) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[(1,1-dioxothian-2-yl)methyl]-3,3-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxothian-2-yl)methyl]-3,3-dimethylpiperazine-1-carboxamide
PubChem CID128807353
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC NameN-[(1,1-dioxothian-2-yl)methyl]-3,3-dimethylpiperazine-1-carboxamide
SMILESCC1(C)CN(C(=O)NCC2CCCCS2(=O)=O)CCN1
InChIInChI=1S/C13H25N3O3S/c1-13(2)10-16(7-6-15-13)12(17)14-9-11-5-3-4-8-20(11,18)19/h11,15H,3-10H2,1-2H3,(H,14,17)
InChIKeyMVDOLXGWECTGNY-UHFFFAOYSA-N
XLogP0.35
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methyl-1,1-dioxothiolan-3-yl)piperidine-1-carboxamide
CID 2906114
1-(1,1-Dioxothiolan-3-yl)-3-(2-piperidin-1-ylethyl)urea
CID 47237226
1-[(1,1-Dioxothiolan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)urea
CID 71893516
3-methylsulfonyl-N-propan-2-ylpiperidine-1-carboxamide
CID 75458028
N-[(1,1-dioxothian-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
CID 128416036
1-(1,1-Dioxothiolan-3-yl)-1-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]urea
CID 51084454
N-cyclopentyl-4-(isobutylsulfonyl)piperidine-1-carboxamide
CID 76148518
N-(1-methanesulfonylpropan-2-yl)-[1,4'-bipiperidine]-1'-carboxamide
CID 146131722
N-(1,1-dioxothian-4-yl)-1-piperidin-1-ylethane-1,2-diamine
CID 56611280
1-[2-(1,1-Dioxo-1,4-thiazinan-4-yl)ethyl]-3-[4-(iodoamino)cyclohexyl]urea
CID 88971120
N-cyclohexyl-2-methylsulfonylpiperazine-1-carboxamide
CID 89779931
N-cyclohexyl-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 110748067

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-2-yl)methyl]-3,3-dimethylpiperazine-1-carboxamide?
The IUPAC name of N-[(1,1-dioxothian-2-yl)methyl]-3,3-dimethylpiperazine-1-carboxamide (CID 128807353) is N-[(1,1-dioxothian-2-yl)methyl]-3,3-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(1,1-dioxothian-2-yl)methyl]-3,3-dimethylpiperazine-1-carboxamide?
The canonical SMILES for N-[(1,1-dioxothian-2-yl)methyl]-3,3-dimethylpiperazine-1-carboxamide is CC1(C)CN(C(=O)NCC2CCCCS2(=O)=O)CCN1.
What is the InChIKey of N-[(1,1-dioxothian-2-yl)methyl]-3,3-dimethylpiperazine-1-carboxamide?
The InChIKey is MVDOLXGWECTGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-13(2)10-16(7-6-15-13)12(17)14-9-11-5-3-4-8-20(11,18)19/h11,15H,3-10H2,1-2H3,(H,14,17).
What are the key properties of N-[(1,1-dioxothian-2-yl)methyl]-3,3-dimethylpiperazine-1-carboxamide?
N-[(1,1-dioxothian-2-yl)methyl]-3,3-dimethylpiperazine-1-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-2-yl)methyl]-3,3-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 128807353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).