N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide

C19H22N6O3S — CID 166209436

IUPACN-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
SMILESNC(=O)CCn1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1
InChIInChI=1S/C19H22N6O3S/c20-13(26)7-9-25-10-8-15(24-25)21-16(27)6-5-14-22-18(28)17-11-3-1-2-4-12(11)29-19(17)23-14/h8,10H,1-7,9H2,(H2,20,26)(H,21,24,27)(H,22,23,28)
InChIKeyJTQVFYUHLHZBIC-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.51
Rot. Bonds7

About N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide

N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (PubChem CID 166209436) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
PubChem CID166209436
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC NameN-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
SMILESNC(=O)CCn1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1
InChIInChI=1S/C19H22N6O3S/c20-13(26)7-9-25-10-8-15(24-25)21-16(27)6-5-14-22-18(28)17-11-3-1-2-4-12(11)29-19(17)23-14/h8,10H,1-7,9H2,(H2,20,26)(H,21,24,27)(H,22,23,28)
InChIKeyJTQVFYUHLHZBIC-UHFFFAOYSA-N
XLogP1.51
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide with MolForge

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Related Compounds

1-ethyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]pyrazole-3-carboxamide
CID 167973677
2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide
CID 31062585
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 24658302
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 7901265
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;N-(3,5-dimethylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 162016193
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;N-(3,5-dimethylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide;methane
CID 159491101
N-(5-chloro-2-hydroxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 94670787
N-(3-chloro-4-fluorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 7901313
5-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]-1H-pyrazole-3-carboxamide
CID 166198619
N-(4-benzyl-1,3-thiazol-2-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 167832495
N-cycloheptyl-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide
CID 20930439
N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24647446

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (CID 166209436) is N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is NC(=O)CCn1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The InChIKey is JTQVFYUHLHZBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c20-13(26)7-9-25-10-8-15(24-25)21-16(27)6-5-14-22-18(28)17-11-3-1-2-4-12(11)29-19(17)23-14/h8,10H,1-7,9H2,(H2,20,26)(H,21,24,27)(H,22,23,28).
What are the key properties of N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide has a molecular weight of 414.49 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is sourced from PubChem (CID 166209436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).