N-tert-butyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide

C14H22N2OS2 — CID 90632959

IUPACN-tert-butyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
SMILESCC(C)(C)NC(=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C14H22N2OS2/c1-14(2,3)15-13(17)16-7-6-12(19-10-8-16)11-5-4-9-18-11/h4-5,9,12H,6-8,10H2,1-3H3,(H,15,17)
InChIKeyLGIVRQGASXFJLT-UHFFFAOYSA-N
MW298.48 g/mol
LogP3.74
Rot. Bonds1

About N-tert-butyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide

N-tert-butyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide (PubChem CID 90632959) has the molecular formula C14H22N2OS2 and a molecular weight of 298.48 g/mol. Its IUPAC name is N-tert-butyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
PubChem CID90632959
Molecular FormulaC14H22N2OS2
Molecular Weight298.48 g/mol
Exact Mass298.12
IUPAC NameN-tert-butyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
SMILESCC(C)(C)NC(=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C14H22N2OS2/c1-14(2,3)15-13(17)16-7-6-12(19-10-8-16)11-5-4-9-18-11/h4-5,9,12H,6-8,10H2,1-3H3,(H,15,17)
InChIKeyLGIVRQGASXFJLT-UHFFFAOYSA-N
XLogP3.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-tert-butyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide (CID 90632959) is N-tert-butyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-tert-butyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-tert-butyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide is CC(C)(C)NC(=O)N1CCSC(c2cccs2)CC1.
What is the InChIKey of N-tert-butyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide?
The InChIKey is LGIVRQGASXFJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS2/c1-14(2,3)15-13(17)16-7-6-12(19-10-8-16)11-5-4-9-18-11/h4-5,9,12H,6-8,10H2,1-3H3,(H,15,17).
What are the key properties of N-tert-butyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide?
N-tert-butyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide has a molecular weight of 298.48 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90632959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).