(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

C20H32N6O5S — CID 123476453

IUPAC(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
SMILESCC(=O)N1CCC(OC(=O)NC(=O)C2CCSC2NC(=O)C2CNC3CCNN3C2)CC1
InChIInChI=1S/C20H32N6O5S/c1-12(27)25-7-3-14(4-8-25)31-20(30)24-18(29)15-5-9-32-19(15)23-17(28)13-10-21-16-2-6-22-26(16)11-13/h13-16,19,21-22H,2-11H2,1H3,(H,23,28)(H,24,29,30)
InChIKeyARXRTWZECGJIMN-UHFFFAOYSA-N
MW468.58 g/mol
LogP-0.80
Rot. Bonds4

About (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

(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 (PubChem CID 123476453) has the molecular formula C20H32N6O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123476453
Molecular FormulaC20H32N6O5S
Molecular Weight468.58 g/mol
Exact Mass468.22
IUPAC Name(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
SMILESCC(=O)N1CCC(OC(=O)NC(=O)C2CCSC2NC(=O)C2CNC3CCNN3C2)CC1
InChIInChI=1S/C20H32N6O5S/c1-12(27)25-7-3-14(4-8-25)31-20(30)24-18(29)15-5-9-32-19(15)23-17(28)13-10-21-16-2-6-22-26(16)11-13/h13-16,19,21-22H,2-11H2,1H3,(H,23,28)(H,24,29,30)
InChIKeyARXRTWZECGJIMN-UHFFFAOYSA-N
XLogP-0.80
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 140731564
(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
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
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
1-(3-methoxypyrrolidin-1-yl)ethanone
CID 19039602
[(3R)-1-acetylpyrrolidin-3-yl] carbamate
CID 89323069
N-(1-acetylpyrrolidin-3-yl)cyclopentanecarboxamide
CID 110871331
1-acetyl-N-piperidin-3-ylpiperidine-3-carboxamide;hydrochloride
CID 119425062
1-acetyl-N-hydroxypiperidine-4-carboxamide
CID 126992136
2-[(3S)-1-acetylpyrrolidin-3-yl]oxyacetic acid
CID 66563754

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1CCC(OC(=O)NC(=O)C2CCSC2NC(=O)C2CNC3CCNN3C2)CC1.
What is the InChIKey of (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?
The InChIKey is ARXRTWZECGJIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O5S/c1-12(27)25-7-3-14(4-8-25)31-20(30)24-18(29)15-5-9-32-19(15)23-17(28)13-10-21-16-2-6-22-26(16)11-13/h13-16,19,21-22H,2-11H2,1H3,(H,23,28)(H,24,29,30).
What are the key properties of (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?
(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 has a molecular weight of 468.58 g/mol, XLogP of -0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123476453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).