3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1-thiomorpholin-4-ylpropan-1-one

C14H22N4OS — CID 70734173

IUPAC3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1-thiomorpholin-4-ylpropan-1-one
SMILESO=C(CCc1cc2n(n1)CCCNC2)N1CCSCC1
InChIInChI=1S/C14H22N4OS/c19-14(17-6-8-20-9-7-17)3-2-12-10-13-11-15-4-1-5-18(13)16-12/h10,15H,1-9,11H2
InChIKeyPSCNMPNPZNBCDX-UHFFFAOYSA-N
MW294.42 g/mol
LogP0.88
Rot. Bonds3

About 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1-thiomorpholin-4-ylpropan-1-one

3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1-thiomorpholin-4-ylpropan-1-one (PubChem CID 70734173) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1-thiomorpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1-thiomorpholin-4-ylpropan-1-one
PubChem CID70734173
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1-thiomorpholin-4-ylpropan-1-one
SMILESO=C(CCc1cc2n(n1)CCCNC2)N1CCSCC1
InChIInChI=1S/C14H22N4OS/c19-14(17-6-8-20-9-7-17)3-2-12-10-13-11-15-4-1-5-18(13)16-12/h10,15H,1-9,11H2
InChIKeyPSCNMPNPZNBCDX-UHFFFAOYSA-N
XLogP0.88
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate
CID 112547177
2-amino-8-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 70760797
N,N-dimethyl-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 176890096
1-(4-methylsulfonylpiperazin-1-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propan-1-one
CID 70775835
1-[4-(pyridin-2-ylamino)piperidin-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one;dihydrochloride
CID 154894563
3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 70742362
5-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 70724778
5-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;hydrochloride
CID 154893340
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
1-[(2R)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propan-1-one
CID 95894355
N-[2-(4-chlorophenyl)sulfanylethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70727267
1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(2-thiophen-2-ylethyl)urea
CID 70726013

Frequently Asked Questions

What is the IUPAC name of 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1-thiomorpholin-4-ylpropan-1-one?
The IUPAC name of 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1-thiomorpholin-4-ylpropan-1-one (CID 70734173) is 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1-thiomorpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1-thiomorpholin-4-ylpropan-1-one?
The canonical SMILES for 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1-thiomorpholin-4-ylpropan-1-one is O=C(CCc1cc2n(n1)CCCNC2)N1CCSCC1.
What is the InChIKey of 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1-thiomorpholin-4-ylpropan-1-one?
The InChIKey is PSCNMPNPZNBCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS/c19-14(17-6-8-20-9-7-17)3-2-12-10-13-11-15-4-1-5-18(13)16-12/h10,15H,1-9,11H2.
What are the key properties of 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1-thiomorpholin-4-ylpropan-1-one?
3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1-thiomorpholin-4-ylpropan-1-one has a molecular weight of 294.42 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1-thiomorpholin-4-ylpropan-1-one is sourced from PubChem (CID 70734173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).