(5R)-3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide

C16H18N4O3S — CID 125174974

IUPAC(5R)-3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide
SMILESCc1nc2cc(NC(=O)N3CC[C@]4(CN(C)C(=O)O4)C3)ccc2s1
InChIInChI=1S/C16H18N4O3S/c1-10-17-12-7-11(3-4-13(12)24-10)18-14(21)20-6-5-16(9-20)8-19(2)15(22)23-16/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,21)/t16-/m0/s1
InChIKeyHOLBIVQPBLUFJZ-INIZCTEOSA-N
MW346.41 g/mol
LogP2.66
Rot. Bonds1

About (5R)-3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide

(5R)-3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide (PubChem CID 125174974) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is (5R)-3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide.

Molecular Properties

Compound Name(5R)-3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide
PubChem CID125174974
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name(5R)-3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide
SMILESCc1nc2cc(NC(=O)N3CC[C@]4(CN(C)C(=O)O4)C3)ccc2s1
InChIInChI=1S/C16H18N4O3S/c1-10-17-12-7-11(3-4-13(12)24-10)18-14(21)20-6-5-16(9-20)8-19(2)15(22)23-16/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,21)/t16-/m0/s1
InChIKeyHOLBIVQPBLUFJZ-INIZCTEOSA-N
XLogP2.66
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide?
The IUPAC name of (5R)-3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide (CID 125174974) is (5R)-3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide.
What is the SMILES notation for (5R)-3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide?
The canonical SMILES for (5R)-3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide is Cc1nc2cc(NC(=O)N3CC[C@]4(CN(C)C(=O)O4)C3)ccc2s1.
What is the InChIKey of (5R)-3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide?
The InChIKey is HOLBIVQPBLUFJZ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-10-17-12-7-11(3-4-13(12)24-10)18-14(21)20-6-5-16(9-20)8-19(2)15(22)23-16/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,21)/t16-/m0/s1.
What are the key properties of (5R)-3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide?
(5R)-3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide is sourced from PubChem (CID 125174974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).