N-[2-(4-chlorophenyl)sulfanylethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

C18H23ClN4OS — CID 70727267

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
SMILESO=C(CCc1cc2n(n1)CCCNC2)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4OS/c19-14-2-5-17(6-3-14)25-11-9-21-18(24)7-4-15-12-16-13-20-8-1-10-23(16)22-15/h2-3,5-6,12,20H,1,4,7-11,13H2,(H,21,24)
InChIKeyVKVPVHKILVMTLM-UHFFFAOYSA-N
MW378.93 g/mol
LogP2.87
Rot. Bonds7

About N-[2-(4-chlorophenyl)sulfanylethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

N-[2-(4-chlorophenyl)sulfanylethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide (PubChem CID 70727267) has the molecular formula C18H23ClN4OS and a molecular weight of 378.93 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
PubChem CID70727267
Molecular FormulaC18H23ClN4OS
Molecular Weight378.93 g/mol
Exact Mass378.13
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
SMILESO=C(CCc1cc2n(n1)CCCNC2)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4OS/c19-14-2-5-17(6-3-14)25-11-9-21-18(24)7-4-15-12-16-13-20-8-1-10-23(16)22-15/h2-3,5-6,12,20H,1,4,7-11,13H2,(H,21,24)
InChIKeyVKVPVHKILVMTLM-UHFFFAOYSA-N
XLogP2.87
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 52.87
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

N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70769017
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-(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
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-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 95874109
N-[2-(4-chlorophenyl)sulfanylethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
CID 74248623
N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18116656
N-(3-methoxy-4-pyrrolidin-1-ylphenyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide;dihydrochloride
CID 154893708
N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide;dihydrochloride
CID 154893788
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 45281605
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
4-amino-N-[2-(4-chlorophenyl)sulfanylethyl]pentanamide;hydrochloride
CID 120559309

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide (CID 70727267) is N-[2-(4-chlorophenyl)sulfanylethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide is O=C(CCc1cc2n(n1)CCCNC2)NCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
The InChIKey is VKVPVHKILVMTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4OS/c19-14-2-5-17(6-3-14)25-11-9-21-18(24)7-4-15-12-16-13-20-8-1-10-23(16)22-15/h2-3,5-6,12,20H,1,4,7-11,13H2,(H,21,24).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide has a molecular weight of 378.93 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide is sourced from PubChem (CID 70727267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).