N-(1-methoxypropan-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide

C10H18N2O3S — CID 71798008

IUPACN-(1-methoxypropan-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCOCC(C)NC(=O)C1CSCCC(=O)N1
InChIInChI=1S/C10H18N2O3S/c1-7(5-15-2)11-10(14)8-6-16-4-3-9(13)12-8/h7-8H,3-6H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyCZTXMFVYNFPFNO-UHFFFAOYSA-N
MW246.33 g/mol
LogP-0.24
Rot. Bonds4

About N-(1-methoxypropan-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide

N-(1-methoxypropan-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 71798008) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID71798008
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC NameN-(1-methoxypropan-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCOCC(C)NC(=O)C1CSCCC(=O)N1
InChIInChI=1S/C10H18N2O3S/c1-7(5-15-2)11-10(14)8-6-16-4-3-9(13)12-8/h7-8H,3-6H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyCZTXMFVYNFPFNO-UHFFFAOYSA-N
XLogP-0.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of N-(1-methoxypropan-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 71798008) is N-(1-methoxypropan-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for N-(1-methoxypropan-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide is COCC(C)NC(=O)C1CSCCC(=O)N1.
What is the InChIKey of N-(1-methoxypropan-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is CZTXMFVYNFPFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-7(5-15-2)11-10(14)8-6-16-4-3-9(13)12-8/h7-8H,3-6H2,1-2H3,(H,11,14)(H,12,13).
What are the key properties of N-(1-methoxypropan-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide?
N-(1-methoxypropan-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 246.33 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 71798008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).