3-(cyclohexylcarbamoylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide

C15H27N3O4S — CID 37249092

IUPAC3-(cyclohexylcarbamoylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESCN(C(=O)CCNC(=O)NC1CCCCC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H27N3O4S/c1-18(13-8-10-23(21,22)11-13)14(19)7-9-16-15(20)17-12-5-3-2-4-6-12/h12-13H,2-11H2,1H3,(H2,16,17,20)/t13-/m0/s1
InChIKeyPEOSNAUQFIJHSV-ZDUSSCGKSA-N
MW345.47 g/mol
LogP0.65
Rot. Bonds5

About 3-(cyclohexylcarbamoylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide

3-(cyclohexylcarbamoylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (PubChem CID 37249092) has the molecular formula C15H27N3O4S and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-(cyclohexylcarbamoylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(cyclohexylcarbamoylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
PubChem CID37249092
Molecular FormulaC15H27N3O4S
Molecular Weight345.47 g/mol
Exact Mass345.17
IUPAC Name3-(cyclohexylcarbamoylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESCN(C(=O)CCNC(=O)NC1CCCCC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H27N3O4S/c1-18(13-8-10-23(21,22)11-13)14(19)7-9-16-15(20)17-12-5-3-2-4-6-12/h12-13H,2-11H2,1H3,(H2,16,17,20)/t13-/m0/s1
InChIKeyPEOSNAUQFIJHSV-ZDUSSCGKSA-N
XLogP0.65
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108060
3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 24679487
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
CID 115573005
N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108505985
1-N-cycloheptyl-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978034
1-cyclohexyl-3-[2-(1,1-dioxothiolan-3-yl)ethyl]urea
CID 110748171
N-[2-(cyclopropylcarbamoylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113056079
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(propan-2-ylamino)butanamide
CID 60849550
3-(2-cyclohexylethyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108888590
2-acetamido-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110687013
2-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 60671834

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylcarbamoylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The IUPAC name of 3-(cyclohexylcarbamoylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (CID 37249092) is 3-(cyclohexylcarbamoylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.
What is the SMILES notation for 3-(cyclohexylcarbamoylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The canonical SMILES for 3-(cyclohexylcarbamoylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is CN(C(=O)CCNC(=O)NC1CCCCC1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-(cyclohexylcarbamoylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The InChIKey is PEOSNAUQFIJHSV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H27N3O4S/c1-18(13-8-10-23(21,22)11-13)14(19)7-9-16-15(20)17-12-5-3-2-4-6-12/h12-13H,2-11H2,1H3,(H2,16,17,20)/t13-/m0/s1.
What are the key properties of 3-(cyclohexylcarbamoylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
3-(cyclohexylcarbamoylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide has a molecular weight of 345.47 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylcarbamoylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is sourced from PubChem (CID 37249092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).