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

C22H27N5O3S — CID 31164285

IUPACN-[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
SMILESCc1nc(C2(NC(=O)CCn3cnc4sc5c(c4c3=O)CCCC5)CCCCC2)no1
InChIInChI=1S/C22H27N5O3S/c1-14-24-21(26-30-14)22(10-5-2-6-11-22)25-17(28)9-12-27-13-23-19-18(20(27)29)15-7-3-4-8-16(15)31-19/h13H,2-12H2,1H3,(H,25,28)
InChIKeyKOUDSUNDNVRICW-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.39
Rot. Bonds5

About 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

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 (PubChem CID 31164285) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID31164285
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-[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
SMILESCc1nc(C2(NC(=O)CCn3cnc4sc5c(c4c3=O)CCCC5)CCCCC2)no1
InChIInChI=1S/C22H27N5O3S/c1-14-24-21(26-30-14)22(10-5-2-6-11-22)25-17(28)9-12-27-13-23-19-18(20(27)29)15-7-3-4-8-16(15)31-19/h13H,2-12H2,1H3,(H,25,28)
InChIKeyKOUDSUNDNVRICW-UHFFFAOYSA-N
XLogP3.39
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]cyclohexane-1-carboxamide
CID 78881280
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
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-(2-amino-2-methylpropyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 119627956
methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
CID 42891042
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
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 86803257
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629421
[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
4-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]pentanoic acid
CID 119357376
ethyl 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 8891569
3-methyl-N-[4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
CID 46541554

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C2(NC(=O)CCn3cnc4sc5c(c4c3=O)CCCC5)CCCCC2)no1.
What is the InChIKey of 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?
The InChIKey is KOUDSUNDNVRICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-14-24-21(26-30-14)22(10-5-2-6-11-22)25-17(28)9-12-27-13-23-19-18(20(27)29)15-7-3-4-8-16(15)31-19/h13H,2-12H2,1H3,(H,25,28).
What are the key properties of 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?
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 has a molecular weight of 441.56 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 31164285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).