2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanediamide;hydrochloride

C11H17ClN4O2S — CID 119955825

IUPAC2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanediamide;hydrochloride
SMILESCl.NC(=O)CC(N)C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C11H16N4O2S.ClH/c12-6(5-9(13)16)10(17)15-11-14-7-3-1-2-4-8(7)18-11;/h6H,1-5,12H2,(H2,13,16)(H,14,15,17);1H
InChIKeyXKJYUCCHDAGEQH-UHFFFAOYSA-N
MW304.80 g/mol
LogP0.58
Rot. Bonds4

About 2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanediamide;hydrochloride

2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanediamide;hydrochloride (PubChem CID 119955825) has the molecular formula C11H17ClN4O2S and a molecular weight of 304.80 g/mol. Its IUPAC name is 2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanediamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanediamide;hydrochloride
PubChem CID119955825
Molecular FormulaC11H17ClN4O2S
Molecular Weight304.80 g/mol
Exact Mass304.08
IUPAC Name2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanediamide;hydrochloride
SMILESCl.NC(=O)CC(N)C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C11H16N4O2S.ClH/c12-6(5-9(13)16)10(17)15-11-14-7-3-1-2-4-8(7)18-11;/h6H,1-5,12H2,(H2,13,16)(H,14,15,17);1H
InChIKeyXKJYUCCHDAGEQH-UHFFFAOYSA-N
XLogP0.58
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-4-methylpentanamide
CID 119743841
2-amino-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pentanamide
CID 119277043
(2S)-2-amino-4-methylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119290952
2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide
CID 54968287
(2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119290962
(2R)-2-amino-4-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 87753791
(2S)-2-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)hexanamide
CID 94225182
(2R)-4-amino-4-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid
CID 107826932
(2R)-2-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-methylbutanamide
CID 79013354
2-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-methylpentanamide
CID 54963199
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119743818
2-amino-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-phenylacetamide;hydrochloride
CID 119300564

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanediamide;hydrochloride?
The IUPAC name of 2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanediamide;hydrochloride (CID 119955825) is 2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanediamide;hydrochloride.
What is the SMILES notation for 2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanediamide;hydrochloride?
The canonical SMILES for 2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanediamide;hydrochloride is Cl.NC(=O)CC(N)C(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanediamide;hydrochloride?
The InChIKey is XKJYUCCHDAGEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S.ClH/c12-6(5-9(13)16)10(17)15-11-14-7-3-1-2-4-8(7)18-11;/h6H,1-5,12H2,(H2,13,16)(H,14,15,17);1H.
What are the key properties of 2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanediamide;hydrochloride?
2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanediamide;hydrochloride has a molecular weight of 304.80 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanediamide;hydrochloride is sourced from PubChem (CID 119955825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).