N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(5-thiophen-2-ylfuran-2-yl)propanamide;hydrochloride

C19H23ClN4O2S — CID 154896936

IUPACN-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(5-thiophen-2-ylfuran-2-yl)propanamide;hydrochloride
SMILESCl.O=C(CCc1ccc(-c2cccs2)o1)NCc1cc2n(n1)CCCNC2
InChIInChI=1S/C19H22N4O2S.ClH/c24-19(7-5-16-4-6-17(25-16)18-3-1-10-26-18)21-12-14-11-15-13-20-8-2-9-23(15)22-14;/h1,3-4,6,10-11,20H,2,5,7-9,12-13H2,(H,21,24);1H
InChIKeyHMRKXWDULVDBRJ-UHFFFAOYSA-N
MW406.94 g/mol
LogP3.37
Rot. Bonds6

About N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(5-thiophen-2-ylfuran-2-yl)propanamide;hydrochloride

N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(5-thiophen-2-ylfuran-2-yl)propanamide;hydrochloride (PubChem CID 154896936) has the molecular formula C19H23ClN4O2S and a molecular weight of 406.94 g/mol. Its IUPAC name is N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(5-thiophen-2-ylfuran-2-yl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(5-thiophen-2-ylfuran-2-yl)propanamide;hydrochloride
PubChem CID154896936
Molecular FormulaC19H23ClN4O2S
Molecular Weight406.94 g/mol
Exact Mass406.12
IUPAC NameN-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(5-thiophen-2-ylfuran-2-yl)propanamide;hydrochloride
SMILESCl.O=C(CCc1ccc(-c2cccs2)o1)NCc1cc2n(n1)CCCNC2
InChIInChI=1S/C19H22N4O2S.ClH/c24-19(7-5-16-4-6-17(25-16)18-3-1-10-26-18)21-12-14-11-15-13-20-8-2-9-23(15)22-14;/h1,3-4,6,10-11,20H,2,5,7-9,12-13H2,(H,21,24);1H
InChIKeyHMRKXWDULVDBRJ-UHFFFAOYSA-N
XLogP3.37
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(2-thiophen-2-ylethyl)urea
CID 70726013
3-(1,3-benzodioxol-5-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide;hydrochloride
CID 154897119
N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;hydrochloride
CID 154894179
N-[(1-phenyltetrazol-5-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;hydrochloride
CID 154895065
2-(2-chlorophenoxy)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide;hydrochloride
CID 154895981
N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70719139
N-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70711394
4-(4-oxoquinazolin-3-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)butanamide
CID 70748957
N-[(1-benzylimidazol-2-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70711181
N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide;hydrochloride
CID 154893396
6,6-dimethyl-5-oxo-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)thiomorpholine-3-carboxamide
CID 74238297
N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70736278

Frequently Asked Questions

What is the IUPAC name of N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(5-thiophen-2-ylfuran-2-yl)propanamide;hydrochloride?
The IUPAC name of N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(5-thiophen-2-ylfuran-2-yl)propanamide;hydrochloride (CID 154896936) is N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(5-thiophen-2-ylfuran-2-yl)propanamide;hydrochloride.
What is the SMILES notation for N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(5-thiophen-2-ylfuran-2-yl)propanamide;hydrochloride?
The canonical SMILES for N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(5-thiophen-2-ylfuran-2-yl)propanamide;hydrochloride is Cl.O=C(CCc1ccc(-c2cccs2)o1)NCc1cc2n(n1)CCCNC2.
What is the InChIKey of N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(5-thiophen-2-ylfuran-2-yl)propanamide;hydrochloride?
The InChIKey is HMRKXWDULVDBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S.ClH/c24-19(7-5-16-4-6-17(25-16)18-3-1-10-26-18)21-12-14-11-15-13-20-8-2-9-23(15)22-14;/h1,3-4,6,10-11,20H,2,5,7-9,12-13H2,(H,21,24);1H.
What are the key properties of N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(5-thiophen-2-ylfuran-2-yl)propanamide;hydrochloride?
N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(5-thiophen-2-ylfuran-2-yl)propanamide;hydrochloride has a molecular weight of 406.94 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(5-thiophen-2-ylfuran-2-yl)propanamide;hydrochloride is sourced from PubChem (CID 154896936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).