N-[[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide

C18H23ClN4OS — CID 70718113

IUPACN-[[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
SMILESO=C(NCc1cc2n(n1)CCCN(Cc1ccc(Cl)s1)C2)C1CCC1
InChIInChI=1S/C18H23ClN4OS/c19-17-6-5-16(25-17)12-22-7-2-8-23-15(11-22)9-14(21-23)10-20-18(24)13-3-1-4-13/h5-6,9,13H,1-4,7-8,10-12H2,(H,20,24)
InChIKeyAFMLSWPCCUMMEG-UHFFFAOYSA-N
MW378.93 g/mol
LogP3.42
Rot. Bonds5

About N-[[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide

N-[[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide (PubChem CID 70718113) has the molecular formula C18H23ClN4OS and a molecular weight of 378.93 g/mol. Its IUPAC name is N-[[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
PubChem CID70718113
Molecular FormulaC18H23ClN4OS
Molecular Weight378.93 g/mol
Exact Mass378.13
IUPAC NameN-[[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
SMILESO=C(NCc1cc2n(n1)CCCN(Cc1ccc(Cl)s1)C2)C1CCC1
InChIInChI=1S/C18H23ClN4OS/c19-17-6-5-16(25-17)12-22-7-2-8-23-15(11-22)9-14(21-23)10-20-18(24)13-3-1-4-13/h5-6,9,13H,1-4,7-8,10-12H2,(H,20,24)
InChIKeyAFMLSWPCCUMMEG-UHFFFAOYSA-N
XLogP3.42
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(5-chloro-2-thienyl)carbonyl]-2-{[(3S)-3-fluoro-1-pyrrolidinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56905727
N-propan-2-yl-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
CID 118739051
N-(cyclopropylmethyl)-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
CID 118739377
5-chloro-N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)thiophene-2-carboxamide
CID 49738303
1-[2-(4-Chlorophenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepin-5-YL]-2-(thiophen-3-YL)ethan-1-one
CID 53165076
1-[2-(3-chlorophenyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-2-(3-thienyl)-1-ethanone
CID 53165096
5-chloro-N-((5-cyclopropyl-1-methyl-1H-pyrazol-3-yl)methyl)thiophene-2-carboxamide
CID 71808570
4-({5-[(5-methyl-2-thienyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-piperazinone
CID 56913541
N-({5-[(5-methyl-2-thienyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
CID 70704905
4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
CID 3769619
[4-[(5-Chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 4989698
(5-Chlorothiophen-2-yl)methyl-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylazanium
CID 8694072

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide (CID 70718113) is N-[[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide is O=C(NCc1cc2n(n1)CCCN(Cc1ccc(Cl)s1)C2)C1CCC1.
What is the InChIKey of N-[[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide?
The InChIKey is AFMLSWPCCUMMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4OS/c19-17-6-5-16(25-17)12-22-7-2-8-23-15(11-22)9-14(21-23)10-20-18(24)13-3-1-4-13/h5-6,9,13H,1-4,7-8,10-12H2,(H,20,24).
What are the key properties of N-[[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide?
N-[[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide has a molecular weight of 378.93 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 70718113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).