7-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride

C16H22Cl2N4OS — CID 119807008

IUPAC7-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride
SMILESCl.NCCCCCCC(=O)Nc1nnc(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C16H21ClN4OS.ClH/c17-13-7-5-6-12(10-13)11-15-20-21-16(23-15)19-14(22)8-3-1-2-4-9-18;/h5-7,10H,1-4,8-9,11,18H2,(H,19,21,22);1H
InChIKeyCKPFXMAXCFGKIP-UHFFFAOYSA-N
MW389.35 g/mol
LogP4.05
Rot. Bonds9

About 7-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride

7-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride (PubChem CID 119807008) has the molecular formula C16H22Cl2N4OS and a molecular weight of 389.35 g/mol. Its IUPAC name is 7-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride.

Molecular Properties

Compound Name7-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride
PubChem CID119807008
Molecular FormulaC16H22Cl2N4OS
Molecular Weight389.35 g/mol
Exact Mass388.09
IUPAC Name7-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride
SMILESCl.NCCCCCCC(=O)Nc1nnc(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C16H21ClN4OS.ClH/c17-13-7-5-6-12(10-13)11-15-20-21-16(23-15)19-14(22)8-3-1-2-4-9-18;/h5-7,10H,1-4,8-9,11,18H2,(H,19,21,22);1H
InChIKeyCKPFXMAXCFGKIP-UHFFFAOYSA-N
XLogP4.05
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(5-benzyl-1,3,4-thiadiazol-2-yl)butanamide
CID 39182812
2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide;hydrochloride
CID 119336923
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-hydroxyoctanediamide
CID 56944887
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)propanamide
CID 2072795
(2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 119336943
N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(oxolan-3-yl)acetamide
CID 71993973
(2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride
CID 119336928
7-amino-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride
CID 119677029
2-(3-chlorophenoxy)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1185936
2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 55645634
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide
CID 142729813
9-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120991215

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride?
The IUPAC name of 7-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride (CID 119807008) is 7-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride.
What is the SMILES notation for 7-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride?
The canonical SMILES for 7-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride is Cl.NCCCCCCC(=O)Nc1nnc(Cc2cccc(Cl)c2)s1.
What is the InChIKey of 7-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride?
The InChIKey is CKPFXMAXCFGKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4OS.ClH/c17-13-7-5-6-12(10-13)11-15-20-21-16(23-15)19-14(22)8-3-1-2-4-9-18;/h5-7,10H,1-4,8-9,11,18H2,(H,19,21,22);1H.
What are the key properties of 7-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride?
7-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride has a molecular weight of 389.35 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride is sourced from PubChem (CID 119807008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).