(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propanamide

C20H34N6O3S — CID 95160968

IUPAC(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propanamide
SMILESC[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C20H34N6O3S/c1-16(20(27)23(2)17-7-13-30(28,29)15-17)25-11-9-24(10-12-25)14-19-22-21-18-6-4-3-5-8-26(18)19/h16-17H,3-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyXVAATRCNAGCEQB-IAGOWNOFSA-N
MW438.60 g/mol
LogP0.16
Rot. Bonds5

About (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propanamide

(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propanamide (PubChem CID 95160968) has the molecular formula C20H34N6O3S and a molecular weight of 438.60 g/mol. Its IUPAC name is (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propanamide
PubChem CID95160968
Molecular FormulaC20H34N6O3S
Molecular Weight438.60 g/mol
Exact Mass438.24
IUPAC Name(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propanamide
SMILESC[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C20H34N6O3S/c1-16(20(27)23(2)17-7-13-30(28,29)15-17)25-11-9-24(10-12-25)14-19-22-21-18-6-4-3-5-8-26(18)19/h16-17H,3-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyXVAATRCNAGCEQB-IAGOWNOFSA-N
XLogP0.16
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propanamide with MolForge

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Related Compounds

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide
CID 30624291
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877113
1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidin-4-yl]ethanone
CID 107077895
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 40972624
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-phenylpiperazin-1-yl)propanamide
CID 9250290
2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 107078231
1-(1,1-dioxothiolan-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 71894169
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9248477
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
CID 25377498
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
CID 25377512
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide
CID 97101210
3-[[3-(4-propan-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 126892359

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propanamide?
The IUPAC name of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propanamide (CID 95160968) is (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propanamide?
The canonical SMILES for (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propanamide is C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCN(Cc2nnc3n2CCCCC3)CC1.
What is the InChIKey of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propanamide?
The InChIKey is XVAATRCNAGCEQB-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H34N6O3S/c1-16(20(27)23(2)17-7-13-30(28,29)15-17)25-11-9-24(10-12-25)14-19-22-21-18-6-4-3-5-8-26(18)19/h16-17H,3-15H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propanamide?
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propanamide has a molecular weight of 438.60 g/mol, XLogP of 0.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 95160968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).