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

C16H22N6O2S — CID 70719139

IUPACN-[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
SMILESO=C(CCc1cc2n(n1)CCCNC2)NCCC(=O)Nc1nccs1
InChIInChI=1S/C16H22N6O2S/c23-14(18-6-4-15(24)20-16-19-7-9-25-16)3-2-12-10-13-11-17-5-1-8-22(13)21-12/h7,9-10,17H,1-6,8,11H2,(H,18,23)(H,19,20,24)
InChIKeyDMGLQQGFTUBUMC-UHFFFAOYSA-N
MW362.46 g/mol
LogP0.91
Rot. Bonds7

About 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

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 (PubChem CID 70719139) has the molecular formula C16H22N6O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID70719139
Molecular FormulaC16H22N6O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC NameN-[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
SMILESO=C(CCc1cc2n(n1)CCCNC2)NCCC(=O)Nc1nccs1
InChIInChI=1S/C16H22N6O2S/c23-14(18-6-4-15(24)20-16-19-7-9-25-16)3-2-12-10-13-11-17-5-1-8-22(13)21-12/h7,9-10,17H,1-6,8,11H2,(H,18,23)(H,19,20,24)
InChIKeyDMGLQQGFTUBUMC-UHFFFAOYSA-N
XLogP0.91
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(2-thiophen-2-ylethyl)urea
CID 70726013
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
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
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
N-(1-pyrimidin-2-ylpiperidin-3-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;dihydrochloride
CID 154895073
N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide;hydrochloride
CID 154895023
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
3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 70746150
N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]cyclohexanecarboxamide
CID 50875911
3-acetamido-N-(1,3-thiazol-2-yl)propanamide
CID 2552425
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCc1cc2n(n1)CCCNC2)NCCC(=O)Nc1nccs1.
What is the InChIKey of 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?
The InChIKey is DMGLQQGFTUBUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2S/c23-14(18-6-4-15(24)20-16-19-7-9-25-16)3-2-12-10-13-11-17-5-1-8-22(13)21-12/h7,9-10,17H,1-6,8,11H2,(H,18,23)(H,19,20,24).
What are the key properties of 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?
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 has a molecular weight of 362.46 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70719139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).