N-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide

C14H17N3O3S — CID 2067233

IUPACN-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide
SMILESCc1ccc2nc(NC(=O)CCC(=O)NCCO)sc2c1
InChIInChI=1S/C14H17N3O3S/c1-9-2-3-10-11(8-9)21-14(16-10)17-13(20)5-4-12(19)15-6-7-18/h2-3,8,18H,4-7H2,1H3,(H,15,19)(H,16,17,20)
InChIKeyFRCNFLWSFZJECI-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.43
Rot. Bonds6

About N-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide

N-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide (PubChem CID 2067233) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide
PubChem CID2067233
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC NameN-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide
SMILESCc1ccc2nc(NC(=O)CCC(=O)NCCO)sc2c1
InChIInChI=1S/C14H17N3O3S/c1-9-2-3-10-11(8-9)21-14(16-10)17-13(20)5-4-12(19)15-6-7-18/h2-3,8,18H,4-7H2,1H3,(H,15,19)(H,16,17,20)
InChIKeyFRCNFLWSFZJECI-UHFFFAOYSA-N
XLogP1.43
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 110756987
3-(tert-butylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 60851102
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
3-(1,3-benzothiazol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 24535645
2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836502
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 42987641
N-[3-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]furan-2-carboxamide
CID 2555545
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 18126296
N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18126299
4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 7919920
2-(2,4-dimethylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836392
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 16545610

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide?
The IUPAC name of N-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide (CID 2067233) is N-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide?
The canonical SMILES for N-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide is Cc1ccc2nc(NC(=O)CCC(=O)NCCO)sc2c1.
What is the InChIKey of N-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide?
The InChIKey is FRCNFLWSFZJECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-9-2-3-10-11(8-9)21-14(16-10)17-13(20)5-4-12(19)15-6-7-18/h2-3,8,18H,4-7H2,1H3,(H,15,19)(H,16,17,20).
What are the key properties of N-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide?
N-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide has a molecular weight of 307.38 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide is sourced from PubChem (CID 2067233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).