N-[[1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide

C20H28N4O4S2 — CID 43062824

IUPACN-[[1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCCN1C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C20H28N4O4S2/c1-30(27,28)22-12-14-6-4-5-10-24(14)17(25)9-11-23-13-21-19-18(20(23)26)15-7-2-3-8-16(15)29-19/h13-14,22H,2-12H2,1H3
InChIKeyRDMAQDANUXEXEW-UHFFFAOYSA-N
MW452.60 g/mol
LogP1.66
Rot. Bonds6

About N-[[1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide

N-[[1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide (PubChem CID 43062824) has the molecular formula C20H28N4O4S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[[1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide
PubChem CID43062824
Molecular FormulaC20H28N4O4S2
Molecular Weight452.60 g/mol
Exact Mass452.16
IUPAC NameN-[[1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCCN1C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C20H28N4O4S2/c1-30(27,28)22-12-14-6-4-5-10-24(14)17(25)9-11-23-13-21-19-18(20(23)26)15-7-2-3-8-16(15)29-19/h13-14,22H,2-12H2,1H3
InChIKeyRDMAQDANUXEXEW-UHFFFAOYSA-N
XLogP1.66
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 51274481
3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6938199
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
3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride
CID 120572621
3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 111561156
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
N-cyclohexyl-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 51264938
3-[3-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 34493657
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 1-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]piperidine-4-carboxylate
CID 7886029
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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide (CID 43062824) is N-[[1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCCCN1C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of N-[[1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide?
The InChIKey is RDMAQDANUXEXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S2/c1-30(27,28)22-12-14-6-4-5-10-24(14)17(25)9-11-23-13-21-19-18(20(23)26)15-7-2-3-8-16(15)29-19/h13-14,22H,2-12H2,1H3.
What are the key properties of N-[[1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide?
N-[[1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide has a molecular weight of 452.60 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 43062824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).