(5R)-2-(3-cyclohexylpropanoylamino)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

C22H29N5O4S — CID 42274064

IUPAC(5R)-2-(3-cyclohexylpropanoylamino)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCc1nonc1CN(C)C(=O)[C@H]1CC(=O)c2sc(NC(=O)CCC3CCCCC3)nc2C1
InChIInChI=1S/C22H29N5O4S/c1-13-17(26-31-25-13)12-27(2)21(30)15-10-16-20(18(28)11-15)32-22(23-16)24-19(29)9-8-14-6-4-3-5-7-14/h14-15H,3-12H2,1-2H3,(H,23,24,29)/t15-/m1/s1
InChIKeySULSOKBFLPHOMI-OAHLLOKOSA-N
MW459.57 g/mol
LogP3.54
Rot. Bonds7

About (5R)-2-(3-cyclohexylpropanoylamino)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

(5R)-2-(3-cyclohexylpropanoylamino)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (PubChem CID 42274064) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is (5R)-2-(3-cyclohexylpropanoylamino)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-2-(3-cyclohexylpropanoylamino)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
PubChem CID42274064
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name(5R)-2-(3-cyclohexylpropanoylamino)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCc1nonc1CN(C)C(=O)[C@H]1CC(=O)c2sc(NC(=O)CCC3CCCCC3)nc2C1
InChIInChI=1S/C22H29N5O4S/c1-13-17(26-31-25-13)12-27(2)21(30)15-10-16-20(18(28)11-15)32-22(23-16)24-19(29)9-8-14-6-4-3-5-7-14/h14-15H,3-12H2,1-2H3,(H,23,24,29)/t15-/m1/s1
InChIKeySULSOKBFLPHOMI-OAHLLOKOSA-N
XLogP3.54
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5R)-2-(3-cyclohexylpropanoylamino)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-(3-cyclohexylpropanoylamino)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The IUPAC name of (5R)-2-(3-cyclohexylpropanoylamino)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (CID 42274064) is (5R)-2-(3-cyclohexylpropanoylamino)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for (5R)-2-(3-cyclohexylpropanoylamino)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for (5R)-2-(3-cyclohexylpropanoylamino)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is Cc1nonc1CN(C)C(=O)[C@H]1CC(=O)c2sc(NC(=O)CCC3CCCCC3)nc2C1.
What is the InChIKey of (5R)-2-(3-cyclohexylpropanoylamino)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The InChIKey is SULSOKBFLPHOMI-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-13-17(26-31-25-13)12-27(2)21(30)15-10-16-20(18(28)11-15)32-22(23-16)24-19(29)9-8-14-6-4-3-5-7-14/h14-15H,3-12H2,1-2H3,(H,23,24,29)/t15-/m1/s1.
What are the key properties of (5R)-2-(3-cyclohexylpropanoylamino)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
(5R)-2-(3-cyclohexylpropanoylamino)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(3-cyclohexylpropanoylamino)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 42274064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).