4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone

C17H23N5OS — CID 165423746

IUPAC4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1n[nH]c2c1CCNC2)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C17H23N5OS/c23-17(16-14-4-5-18-11-15(14)19-20-16)22-7-2-6-21(8-9-22)12-13-3-1-10-24-13/h1,3,10,18H,2,4-9,11-12H2,(H,19,20)
InChIKeyBESDVGBIHXWATM-UHFFFAOYSA-N
MW345.47 g/mol
LogP1.47
Rot. Bonds3

About 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone

4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 165423746) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID165423746
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1n[nH]c2c1CCNC2)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C17H23N5OS/c23-17(16-14-4-5-18-11-15(14)19-20-16)22-7-2-6-21(8-9-22)12-13-3-1-10-24-13/h1,3,10,18H,2,4-9,11-12H2,(H,19,20)
InChIKeyBESDVGBIHXWATM-UHFFFAOYSA-N
XLogP1.47
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

(3-amino-1H-1,2,4-triazol-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 62794354
(1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35383078
(4-fluorophenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 60655593
pyrrolidin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 63006136
[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 46379720
2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-3H-quinazolin-4-one
CID 137253174
3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 64683895
[(2R)-pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 104900969
1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one
CID 112727360
(5-phenyl-1,2-oxazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 74231447
(2-propyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70735530
(2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 61164699

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 165423746) is 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(c1n[nH]c2c1CCNC2)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is BESDVGBIHXWATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c23-17(16-14-4-5-18-11-15(14)19-20-16)22-7-2-6-21(8-9-22)12-13-3-1-10-24-13/h1,3,10,18H,2,4-9,11-12H2,(H,19,20).
What are the key properties of 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 345.47 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 165423746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).