(3S)-N-ethyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide

C13H25N3O2S — CID 97105389

IUPAC(3S)-N-ethyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESCCNC(=O)N1CCCSC[C@@H]1CN1CCOCC1
InChIInChI=1S/C13H25N3O2S/c1-2-14-13(17)16-4-3-9-19-11-12(16)10-15-5-7-18-8-6-15/h12H,2-11H2,1H3,(H,14,17)/t12-/m0/s1
InChIKeyHOPKJGQDCYWTJY-LBPRGKRZSA-N
MW287.43 g/mol
LogP0.86
Rot. Bonds3

About (3S)-N-ethyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide

(3S)-N-ethyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide (PubChem CID 97105389) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is (3S)-N-ethyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(3S)-N-ethyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
PubChem CID97105389
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name(3S)-N-ethyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESCCNC(=O)N1CCCSC[C@@H]1CN1CCOCC1
InChIInChI=1S/C13H25N3O2S/c1-2-14-13(17)16-4-3-9-19-11-12(16)10-15-5-7-18-8-6-15/h12H,2-11H2,1H3,(H,14,17)/t12-/m0/s1
InChIKeyHOPKJGQDCYWTJY-LBPRGKRZSA-N
XLogP0.86
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of (3S)-N-ethyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide (CID 97105389) is (3S)-N-ethyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (3S)-N-ethyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (3S)-N-ethyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide is CCNC(=O)N1CCCSC[C@@H]1CN1CCOCC1.
What is the InChIKey of (3S)-N-ethyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is HOPKJGQDCYWTJY-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-2-14-13(17)16-4-3-9-19-11-12(16)10-15-5-7-18-8-6-15/h12H,2-11H2,1H3,(H,14,17)/t12-/m0/s1.
What are the key properties of (3S)-N-ethyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide?
(3S)-N-ethyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 287.43 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 97105389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).