3-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide

C8H16N2O2S — CID 151227873

IUPAC3-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
SMILESCC1(C)SCCCNC1(O)C(N)=O
InChIInChI=1S/C8H16N2O2S/c1-7(2)8(12,6(9)11)10-4-3-5-13-7/h10,12H,3-5H2,1-2H3,(H2,9,11)
InChIKeyNNQNWZJUJWZJRV-UHFFFAOYSA-N
MW204.29 g/mol
LogP-0.33
Rot. Bonds1

About 3-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide

3-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide (PubChem CID 151227873) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
PubChem CID151227873
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Name3-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
SMILESCC1(C)SCCCNC1(O)C(N)=O
InChIInChI=1S/C8H16N2O2S/c1-7(2)8(12,6(9)11)10-4-3-5-13-7/h10,12H,3-5H2,1-2H3,(H2,9,11)
InChIKeyNNQNWZJUJWZJRV-UHFFFAOYSA-N
XLogP-0.33
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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(2R)-2-methylpyrrolidin-2-ol
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tert-butyl 1-thia-5,9-diazaspiro[5.5]undecane-9-carboxylate
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ethyl 2-methyl-1,3-dithiane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
The IUPAC name of 3-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide (CID 151227873) is 3-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide is CC1(C)SCCCNC1(O)C(N)=O.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
The InChIKey is NNQNWZJUJWZJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-7(2)8(12,6(9)11)10-4-3-5-13-7/h10,12H,3-5H2,1-2H3,(H2,9,11).
What are the key properties of 3-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
3-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide has a molecular weight of 204.29 g/mol, XLogP of -0.33, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 151227873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).