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

C22H31N5O5S — CID 123214346

IUPACethyl N-[2-[[3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1CCSC1NC(=O)C1CNC2C(c3ccc(OC)cc3)CNN2C1
InChIInChI=1S/C22H31N5O5S/c1-3-32-22(30)26-20(29)16-8-9-33-21(16)25-19(28)14-10-23-18-17(11-24-27(18)12-14)13-4-6-15(31-2)7-5-13/h4-7,14,16-18,21,23-24H,3,8-12H2,1-2H3,(H,25,28)(H,26,29,30)
InChIKeyXBOVXMGAGZVYMS-UHFFFAOYSA-N
MW477.59 g/mol
LogP0.61
Rot. Bonds6

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

ethyl N-[2-[[3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate (PubChem CID 123214346) has the molecular formula C22H31N5O5S and a molecular weight of 477.59 g/mol. Its IUPAC name is ethyl N-[2-[[3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate
PubChem CID123214346
Molecular FormulaC22H31N5O5S
Molecular Weight477.59 g/mol
Exact Mass477.20
IUPAC Nameethyl N-[2-[[3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1CCSC1NC(=O)C1CNC2C(c3ccc(OC)cc3)CNN2C1
InChIInChI=1S/C22H31N5O5S/c1-3-32-22(30)26-20(29)16-8-9-33-21(16)25-19(28)14-10-23-18-17(11-24-27(18)12-14)13-4-6-15(31-2)7-5-13/h4-7,14,16-18,21,23-24H,3,8-12H2,1-2H3,(H,25,28)(H,26,29,30)
InChIKeyXBOVXMGAGZVYMS-UHFFFAOYSA-N
XLogP0.61
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

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-(2,3-dihydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123616807
ethyl N-[2-[(5-acetyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
CID 123393841
ethyl N-[2-[(5-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
CID 123238565
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
N-[(3R,4S)-4-(4-methoxyphenyl)-1-propylpyrrolidin-3-yl]cyclopropanecarboxamide
CID 46967360
ethyl (3S,4S)-4-(4-methoxyphenyl)piperidine-3-carboxylate
CID 118700652
2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123249845
N-(cyclopropylmethyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42825230
N-[(3R,4S)-4-(4-methoxyphenyl)-1-propylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide
CID 16672925
(4-methoxyphenyl) (ethoxycarbonylamino)-oxomethanesulfinate
CID 91622296
ethyl (2R,3S,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10713605

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[[3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate (CID 123214346) is ethyl N-[2-[[3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[[3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate is CCOC(=O)NC(=O)C1CCSC1NC(=O)C1CNC2C(c3ccc(OC)cc3)CNN2C1.
What is the InChIKey of ethyl N-[2-[[3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate?
The InChIKey is XBOVXMGAGZVYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O5S/c1-3-32-22(30)26-20(29)16-8-9-33-21(16)25-19(28)14-10-23-18-17(11-24-27(18)12-14)13-4-6-15(31-2)7-5-13/h4-7,14,16-18,21,23-24H,3,8-12H2,1-2H3,(H,25,28)(H,26,29,30).
What are the key properties of ethyl N-[2-[[3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate?
ethyl N-[2-[[3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate has a molecular weight of 477.59 g/mol, XLogP of 0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate is sourced from PubChem (CID 123214346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).