N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propanamide

C17H27N3O3S — CID 164638542

IUPACN-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(CCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C17H27N3O3S/c1-19-12-14(11-18-19)7-8-17(21)20(15-5-3-2-4-6-15)16-9-10-24(22,23)13-16/h11-12,15-16H,2-10,13H2,1H3/t16-/m0/s1
InChIKeyBPCGXDVNFDJBDI-INIZCTEOSA-N
MW353.49 g/mol
LogP1.70
Rot. Bonds5

About N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propanamide

N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propanamide (PubChem CID 164638542) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propanamide
PubChem CID164638542
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC NameN-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(CCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C17H27N3O3S/c1-19-12-14(11-18-19)7-8-17(21)20(15-5-3-2-4-6-15)16-9-10-24(22,23)13-16/h11-12,15-16H,2-10,13H2,1H3/t16-/m0/s1
InChIKeyBPCGXDVNFDJBDI-INIZCTEOSA-N
XLogP1.70
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propanamide?
The IUPAC name of N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propanamide (CID 164638542) is N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propanamide?
The canonical SMILES for N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propanamide is Cn1cc(CCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)cn1.
What is the InChIKey of N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propanamide?
The InChIKey is BPCGXDVNFDJBDI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-19-12-14(11-18-19)7-8-17(21)20(15-5-3-2-4-6-15)16-9-10-24(22,23)13-16/h11-12,15-16H,2-10,13H2,1H3/t16-/m0/s1.
What are the key properties of N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propanamide?
N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 353.49 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 164638542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).