(5R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(2,3-dimethylbenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

C24H32N4O3S — CID 125161082

IUPAC(5R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(2,3-dimethylbenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)NCC(C)(C)CN(C)C)C3)c1C
InChIInChI=1S/C24H32N4O3S/c1-14-8-7-9-17(15(14)2)22(31)27-23-26-18-10-16(11-19(29)20(18)32-23)21(30)25-12-24(3,4)13-28(5)6/h7-9,16H,10-13H2,1-6H3,(H,25,30)(H,26,27,31)/t16-/m1/s1
InChIKeyHALLCVBKBKADCW-MRXNPFEDSA-N
MW456.61 g/mol
LogP3.46
Rot. Bonds7

About (5R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(2,3-dimethylbenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

(5R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(2,3-dimethylbenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (PubChem CID 125161082) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is (5R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(2,3-dimethylbenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(2,3-dimethylbenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
PubChem CID125161082
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name(5R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(2,3-dimethylbenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)NCC(C)(C)CN(C)C)C3)c1C
InChIInChI=1S/C24H32N4O3S/c1-14-8-7-9-17(15(14)2)22(31)27-23-26-18-10-16(11-19(29)20(18)32-23)21(30)25-12-24(3,4)13-28(5)6/h7-9,16H,10-13H2,1-6H3,(H,25,30)(H,26,27,31)/t16-/m1/s1
InChIKeyHALLCVBKBKADCW-MRXNPFEDSA-N
XLogP3.46
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(2,3-dimethylbenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The IUPAC name of (5R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(2,3-dimethylbenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (CID 125161082) is (5R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(2,3-dimethylbenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for (5R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(2,3-dimethylbenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for (5R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(2,3-dimethylbenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)NCC(C)(C)CN(C)C)C3)c1C.
What is the InChIKey of (5R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(2,3-dimethylbenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The InChIKey is HALLCVBKBKADCW-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-14-8-7-9-17(15(14)2)22(31)27-23-26-18-10-16(11-19(29)20(18)32-23)21(30)25-12-24(3,4)13-28(5)6/h7-9,16H,10-13H2,1-6H3,(H,25,30)(H,26,27,31)/t16-/m1/s1.
What are the key properties of (5R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(2,3-dimethylbenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
(5R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(2,3-dimethylbenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide has a molecular weight of 456.61 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(2,3-dimethylbenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 125161082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).