(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide;dihydrochloride

C18H24Cl2N6OS — CID 119688158

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide;dihydrochloride
SMILESCCCc1nnc(NC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)s1.Cl.Cl
InChIInChI=1S/C18H22N6OS.2ClH/c1-2-6-16-22-23-18(26-16)21-17(25)15(19)9-14-11-24(12-20-14)10-13-7-4-3-5-8-13;;/h3-5,7-8,11-12,15H,2,6,9-10,19H2,1H3,(H,21,23,25);2*1H/t15-;;/m0../s1
InChIKeyBLSXBTSRDBOBEE-CKUXDGONSA-N
MW443.40 g/mol
LogP3.09
Rot. Bonds8

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide;dihydrochloride

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide;dihydrochloride (PubChem CID 119688158) has the molecular formula C18H24Cl2N6OS and a molecular weight of 443.40 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide;dihydrochloride
PubChem CID119688158
Molecular FormulaC18H24Cl2N6OS
Molecular Weight443.40 g/mol
Exact Mass442.11
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide;dihydrochloride
SMILESCCCc1nnc(NC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)s1.Cl.Cl
InChIInChI=1S/C18H22N6OS.2ClH/c1-2-6-16-22-23-18(26-16)21-17(25)15(19)9-14-11-24(12-20-14)10-13-7-4-3-5-8-13;;/h3-5,7-8,11-12,15H,2,6,9-10,19H2,1H3,(H,21,23,25);2*1H/t15-;;/m0../s1
InChIKeyBLSXBTSRDBOBEE-CKUXDGONSA-N
XLogP3.09
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide;dihydrochloride (CID 119688158) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide;dihydrochloride is CCCc1nnc(NC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)s1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide;dihydrochloride?
The InChIKey is BLSXBTSRDBOBEE-CKUXDGONSA-N. The full InChI is InChI=1S/C18H22N6OS.2ClH/c1-2-6-16-22-23-18(26-16)21-17(25)15(19)9-14-11-24(12-20-14)10-13-7-4-3-5-8-13;;/h3-5,7-8,11-12,15H,2,6,9-10,19H2,1H3,(H,21,23,25);2*1H/t15-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide;dihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide;dihydrochloride has a molecular weight of 443.40 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide;dihydrochloride is sourced from PubChem (CID 119688158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).