(1R,7S)-7-methyl-1-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]-1,4-thiazepane-4-carboxamide

C18H27N3O2S2 — CID 124741952

IUPAC(1R,7S)-7-methyl-1-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]-1,4-thiazepane-4-carboxamide
SMILESC[C@H]1CCN(C(=O)Nc2ccccc2CN2CCSCC2)CC[S@]1=O
InChIInChI=1S/C18H27N3O2S2/c1-15-6-7-21(10-13-25(15)23)18(22)19-17-5-3-2-4-16(17)14-20-8-11-24-12-9-20/h2-5,15H,6-14H2,1H3,(H,19,22)/t15-,25+/m0/s1
InChIKeyXBBHPADSAISGIQ-ODCWNRFASA-N
MW381.57 g/mol
LogP2.61
Rot. Bonds3

About (1R,7S)-7-methyl-1-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]-1,4-thiazepane-4-carboxamide

(1R,7S)-7-methyl-1-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]-1,4-thiazepane-4-carboxamide (PubChem CID 124741952) has the molecular formula C18H27N3O2S2 and a molecular weight of 381.57 g/mol. Its IUPAC name is (1R,7S)-7-methyl-1-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(1R,7S)-7-methyl-1-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]-1,4-thiazepane-4-carboxamide
PubChem CID124741952
Molecular FormulaC18H27N3O2S2
Molecular Weight381.57 g/mol
Exact Mass381.15
IUPAC Name(1R,7S)-7-methyl-1-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]-1,4-thiazepane-4-carboxamide
SMILESC[C@H]1CCN(C(=O)Nc2ccccc2CN2CCSCC2)CC[S@]1=O
InChIInChI=1S/C18H27N3O2S2/c1-15-6-7-21(10-13-25(15)23)18(22)19-17-5-3-2-4-16(17)14-20-8-11-24-12-9-20/h2-5,15H,6-14H2,1H3,(H,19,22)/t15-,25+/m0/s1
InChIKeyXBBHPADSAISGIQ-ODCWNRFASA-N
XLogP2.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-7-methyl-1-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of (1R,7S)-7-methyl-1-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]-1,4-thiazepane-4-carboxamide (CID 124741952) is (1R,7S)-7-methyl-1-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (1R,7S)-7-methyl-1-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (1R,7S)-7-methyl-1-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]-1,4-thiazepane-4-carboxamide is C[C@H]1CCN(C(=O)Nc2ccccc2CN2CCSCC2)CC[S@]1=O.
What is the InChIKey of (1R,7S)-7-methyl-1-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is XBBHPADSAISGIQ-ODCWNRFASA-N. The full InChI is InChI=1S/C18H27N3O2S2/c1-15-6-7-21(10-13-25(15)23)18(22)19-17-5-3-2-4-16(17)14-20-8-11-24-12-9-20/h2-5,15H,6-14H2,1H3,(H,19,22)/t15-,25+/m0/s1.
What are the key properties of (1R,7S)-7-methyl-1-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]-1,4-thiazepane-4-carboxamide?
(1R,7S)-7-methyl-1-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 381.57 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-7-methyl-1-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 124741952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).