5-[3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one

C16H25N3O4S2 — CID 137182339

IUPAC5-[3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(C)c(CCC(=O)N2CCC(C)(C)S(=O)(=O)CC2)c(=O)[nH]1
InChIInChI=1S/C16H25N3O4S2/c1-11-12(14(21)18-15(17-11)24-4)5-6-13(20)19-8-7-16(2,3)25(22,23)10-9-19/h5-10H2,1-4H3,(H,17,18,21)
InChIKeyCSRSYPCKLPTRBJ-UHFFFAOYSA-N
MW387.53 g/mol
LogP1.16
Rot. Bonds4

About 5-[3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one

5-[3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 137182339) has the molecular formula C16H25N3O4S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 5-[3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID137182339
Molecular FormulaC16H25N3O4S2
Molecular Weight387.53 g/mol
Exact Mass387.13
IUPAC Name5-[3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(C)c(CCC(=O)N2CCC(C)(C)S(=O)(=O)CC2)c(=O)[nH]1
InChIInChI=1S/C16H25N3O4S2/c1-11-12(14(21)18-15(17-11)24-4)5-6-13(20)19-8-7-16(2,3)25(22,23)10-9-19/h5-10H2,1-4H3,(H,17,18,21)
InChIKeyCSRSYPCKLPTRBJ-UHFFFAOYSA-N
XLogP1.16
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137284817
5-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137296617
4-methyl-2-methylsulfanyl-5-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one
CID 137282546
5-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137296649
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N,N-dipropylpropanamide
CID 137309553
5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137316825
N-cycloheptyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135783256
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-pyridin-4-ylpropanamide
CID 135956168
2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one
CID 135904798
(2S)-1-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-2-methylpiperidine-2-carboxylic acid
CID 99974094
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-methyl-2-pyridinyl)propanamide
CID 137284829
N-(5-methylhexan-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137296546

Frequently Asked Questions

What is the IUPAC name of 5-[3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one (CID 137182339) is 5-[3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(C)c(CCC(=O)N2CCC(C)(C)S(=O)(=O)CC2)c(=O)[nH]1.
What is the InChIKey of 5-[3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is CSRSYPCKLPTRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S2/c1-11-12(14(21)18-15(17-11)24-4)5-6-13(20)19-8-7-16(2,3)25(22,23)10-9-19/h5-10H2,1-4H3,(H,17,18,21).
What are the key properties of 5-[3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
5-[3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 387.53 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137182339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).