3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide

C19H27N5O2S — CID 119446836

IUPAC3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide
SMILESO=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NCCN1CCNCC1
InChIInChI=1S/C19H27N5O2S/c25-16(21-8-12-23-10-6-20-7-11-23)5-9-24-13-22-18-17(19(24)26)14-3-1-2-4-15(14)27-18/h13,20H,1-12H2,(H,21,25)
InChIKeyRZFOHGXRGXGDLL-UHFFFAOYSA-N
MW389.53 g/mol
LogP0.75
Rot. Bonds6

About 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide

3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide (PubChem CID 119446836) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide.

Molecular Properties

Compound Name3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide
PubChem CID119446836
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide
SMILESO=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NCCN1CCNCC1
InChIInChI=1S/C19H27N5O2S/c25-16(21-8-12-23-10-6-20-7-11-23)5-9-24-13-22-18-17(19(24)26)14-3-1-2-4-15(14)27-18/h13,20H,1-12H2,(H,21,25)
InChIKeyRZFOHGXRGXGDLL-UHFFFAOYSA-N
XLogP0.75
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 119416192
3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119512028
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
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-[3-(cyclopropylmethoxy)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 39447222
N-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 27007935
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119448926
3-(2-oxo-2-piperazin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39161643
2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-N-propylpropanamide
CID 46529233
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
[2-oxo-2-(propylamino)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
CID 26984048

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide?
The IUPAC name of 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide (CID 119446836) is 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide.
What is the SMILES notation for 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide?
The canonical SMILES for 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide is O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NCCN1CCNCC1.
What is the InChIKey of 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide?
The InChIKey is RZFOHGXRGXGDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c25-16(21-8-12-23-10-6-20-7-11-23)5-9-24-13-22-18-17(19(24)26)14-3-1-2-4-15(14)27-18/h13,20H,1-12H2,(H,21,25).
What are the key properties of 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide?
3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide has a molecular weight of 389.53 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide is sourced from PubChem (CID 119446836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).