(4S)-N-methyl-2,7-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-diazepane-4-carboxamide

C15H20N4O3S — CID 125176118

IUPAC(4S)-N-methyl-2,7-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-diazepane-4-carboxamide
SMILESCN(Cc1nc2c(s1)CCCC2)C(=O)[C@@H]1CCC(=O)NC(=O)N1
InChIInChI=1S/C15H20N4O3S/c1-19(8-13-16-9-4-2-3-5-11(9)23-13)14(21)10-6-7-12(20)18-15(22)17-10/h10H,2-8H2,1H3,(H2,17,18,20,22)/t10-/m0/s1
InChIKeyOMHYXHAFLSRFSO-JTQLQIEISA-N
MW336.42 g/mol
LogP0.97
Rot. Bonds3

About (4S)-N-methyl-2,7-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-diazepane-4-carboxamide

(4S)-N-methyl-2,7-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-diazepane-4-carboxamide (PubChem CID 125176118) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is (4S)-N-methyl-2,7-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-diazepane-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-methyl-2,7-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-diazepane-4-carboxamide
PubChem CID125176118
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name(4S)-N-methyl-2,7-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-diazepane-4-carboxamide
SMILESCN(Cc1nc2c(s1)CCCC2)C(=O)[C@@H]1CCC(=O)NC(=O)N1
InChIInChI=1S/C15H20N4O3S/c1-19(8-13-16-9-4-2-3-5-11(9)23-13)14(21)10-6-7-12(20)18-15(22)17-10/h10H,2-8H2,1H3,(H2,17,18,20,22)/t10-/m0/s1
InChIKeyOMHYXHAFLSRFSO-JTQLQIEISA-N
XLogP0.97
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-methyl-2,7-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-diazepane-4-carboxamide?
The IUPAC name of (4S)-N-methyl-2,7-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-diazepane-4-carboxamide (CID 125176118) is (4S)-N-methyl-2,7-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-diazepane-4-carboxamide.
What is the SMILES notation for (4S)-N-methyl-2,7-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-diazepane-4-carboxamide?
The canonical SMILES for (4S)-N-methyl-2,7-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-diazepane-4-carboxamide is CN(Cc1nc2c(s1)CCCC2)C(=O)[C@@H]1CCC(=O)NC(=O)N1.
What is the InChIKey of (4S)-N-methyl-2,7-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-diazepane-4-carboxamide?
The InChIKey is OMHYXHAFLSRFSO-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-19(8-13-16-9-4-2-3-5-11(9)23-13)14(21)10-6-7-12(20)18-15(22)17-10/h10H,2-8H2,1H3,(H2,17,18,20,22)/t10-/m0/s1.
What are the key properties of (4S)-N-methyl-2,7-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-diazepane-4-carboxamide?
(4S)-N-methyl-2,7-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-diazepane-4-carboxamide has a molecular weight of 336.42 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-methyl-2,7-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-diazepane-4-carboxamide is sourced from PubChem (CID 125176118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).