(5S)-5-methyl-N-[(4-methylnaphthalen-1-yl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide

C19H24N2O3S — CID 164639726

IUPAC(5S)-5-methyl-N-[(4-methylnaphthalen-1-yl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESCc1ccc(CNC(=O)N2CCS(=O)(=O)CC[C@@H]2C)c2ccccc12
InChIInChI=1S/C19H24N2O3S/c1-14-7-8-16(18-6-4-3-5-17(14)18)13-20-19(22)21-10-12-25(23,24)11-9-15(21)2/h3-8,15H,9-13H2,1-2H3,(H,20,22)/t15-/m0/s1
InChIKeyMPDNNJNOYQQMNN-HNNXBMFYSA-N
MW360.48 g/mol
LogP2.87
Rot. Bonds2

About (5S)-5-methyl-N-[(4-methylnaphthalen-1-yl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide

(5S)-5-methyl-N-[(4-methylnaphthalen-1-yl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide (PubChem CID 164639726) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is (5S)-5-methyl-N-[(4-methylnaphthalen-1-yl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(5S)-5-methyl-N-[(4-methylnaphthalen-1-yl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
PubChem CID164639726
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name(5S)-5-methyl-N-[(4-methylnaphthalen-1-yl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESCc1ccc(CNC(=O)N2CCS(=O)(=O)CC[C@@H]2C)c2ccccc12
InChIInChI=1S/C19H24N2O3S/c1-14-7-8-16(18-6-4-3-5-17(14)18)13-20-19(22)21-10-12-25(23,24)11-9-15(21)2/h3-8,15H,9-13H2,1-2H3,(H,20,22)/t15-/m0/s1
InChIKeyMPDNNJNOYQQMNN-HNNXBMFYSA-N
XLogP2.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N-[(4-methylnaphthalen-1-yl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of (5S)-5-methyl-N-[(4-methylnaphthalen-1-yl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide (CID 164639726) is (5S)-5-methyl-N-[(4-methylnaphthalen-1-yl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (5S)-5-methyl-N-[(4-methylnaphthalen-1-yl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (5S)-5-methyl-N-[(4-methylnaphthalen-1-yl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide is Cc1ccc(CNC(=O)N2CCS(=O)(=O)CC[C@@H]2C)c2ccccc12.
What is the InChIKey of (5S)-5-methyl-N-[(4-methylnaphthalen-1-yl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The InChIKey is MPDNNJNOYQQMNN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-14-7-8-16(18-6-4-3-5-17(14)18)13-20-19(22)21-10-12-25(23,24)11-9-15(21)2/h3-8,15H,9-13H2,1-2H3,(H,20,22)/t15-/m0/s1.
What are the key properties of (5S)-5-methyl-N-[(4-methylnaphthalen-1-yl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
(5S)-5-methyl-N-[(4-methylnaphthalen-1-yl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide has a molecular weight of 360.48 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-N-[(4-methylnaphthalen-1-yl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 164639726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).