methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate

C14H23N5O4S — CID 140731564

IUPACmethyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)C1CCSC1NC(=O)C1CNC2CCNN2C1
InChIInChI=1S/C14H23N5O4S/c1-23-14(22)18-12(21)9-3-5-24-13(9)17-11(20)8-6-15-10-2-4-16-19(10)7-8/h8-10,13,15-16H,2-7H2,1H3,(H,17,20)(H,18,21,22)
InChIKeyLRRYAFGJBUCGQL-UHFFFAOYSA-N
MW357.44 g/mol
LogP-1.18
Rot. Bonds3

About methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate

methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate (PubChem CID 140731564) has the molecular formula C14H23N5O4S and a molecular weight of 357.44 g/mol. Its IUPAC name is methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate
PubChem CID140731564
Molecular FormulaC14H23N5O4S
Molecular Weight357.44 g/mol
Exact Mass357.15
IUPAC Namemethyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)C1CCSC1NC(=O)C1CNC2CCNN2C1
InChIInChI=1S/C14H23N5O4S/c1-23-14(22)18-12(21)9-3-5-24-13(9)17-11(20)8-6-15-10-2-4-16-19(10)7-8/h8-10,13,15-16H,2-7H2,1H3,(H,17,20)(H,18,21,22)
InChIKeyLRRYAFGJBUCGQL-UHFFFAOYSA-N
XLogP-1.18
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate with MolForge

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Related Compounds

(1-acetylpiperidin-4-yl) N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123476453
(2-fluorocyclohexyl)methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 140731713
propan-2-yl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate
CID 123231016
propan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123875242
ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123917363
ethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123645276
propan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate
CID 140731555
ethyl N-[2-[[3-[4-(trifluoromethyl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate
CID 140731599
ethyl N-[2-[[3-(trifluoromethyl)cyclopentanecarbonyl]amino]thiolane-3-carbonyl]carbamate
CID 140731532
propan-2-yl N-[2-(1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123922052
cyclopentyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 140731626
propan-2-yl N-[2-[(6-cyano-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
CID 123250513

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate?
The IUPAC name of methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate (CID 140731564) is methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate.
What is the SMILES notation for methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate?
The canonical SMILES for methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate is COC(=O)NC(=O)C1CCSC1NC(=O)C1CNC2CCNN2C1.
What is the InChIKey of methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate?
The InChIKey is LRRYAFGJBUCGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O4S/c1-23-14(22)18-12(21)9-3-5-24-13(9)17-11(20)8-6-15-10-2-4-16-19(10)7-8/h8-10,13,15-16H,2-7H2,1H3,(H,17,20)(H,18,21,22).
What are the key properties of methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate?
methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate has a molecular weight of 357.44 g/mol, XLogP of -1.18, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate is sourced from PubChem (CID 140731564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).