1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]cyclohexane-1-carboxamide

C20H26N4O3S — CID 78881280

IUPAC1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]cyclohexane-1-carboxamide
SMILESNC(=O)C1(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)CCCCC1
InChIInChI=1S/C20H26N4O3S/c21-19(27)20(9-4-1-5-10-20)23-15(25)8-11-24-12-22-17-16(18(24)26)13-6-2-3-7-14(13)28-17/h12H,1-11H2,(H2,21,27)(H,23,25)
InChIKeyFPNYXVLHSLFYLW-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.03
Rot. Bonds5

About 1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]cyclohexane-1-carboxamide

1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]cyclohexane-1-carboxamide (PubChem CID 78881280) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]cyclohexane-1-carboxamide
PubChem CID78881280
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]cyclohexane-1-carboxamide
SMILESNC(=O)C1(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)CCCCC1
InChIInChI=1S/C20H26N4O3S/c21-19(27)20(9-4-1-5-10-20)23-15(25)8-11-24-12-22-17-16(18(24)26)13-6-2-3-7-14(13)28-17/h12H,1-11H2,(H2,21,27)(H,23,25)
InChIKeyFPNYXVLHSLFYLW-UHFFFAOYSA-N
XLogP2.03
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 31164285
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
CID 42891042
N-(2-amino-2-methylpropyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 119627956
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
CID 26984212
N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 51270766
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 33040663
4-(3-hydroxypropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 110892009
3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(1H-pyrazol-5-yl)propanamide
CID 47835668
4-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]pentanoic acid
CID 119357376
3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119512028
3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide
CID 119446836

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]cyclohexane-1-carboxamide?
The IUPAC name of 1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]cyclohexane-1-carboxamide (CID 78881280) is 1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for 1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]cyclohexane-1-carboxamide is NC(=O)C1(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)CCCCC1.
What is the InChIKey of 1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]cyclohexane-1-carboxamide?
The InChIKey is FPNYXVLHSLFYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c21-19(27)20(9-4-1-5-10-20)23-15(25)8-11-24-12-22-17-16(18(24)26)13-6-2-3-7-14(13)28-17/h12H,1-11H2,(H2,21,27)(H,23,25).
What are the key properties of 1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]cyclohexane-1-carboxamide?
1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]cyclohexane-1-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 78881280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).