N,N-dipropyl-2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide

C20H35N5O — CID 52600772

IUPACN,N-dipropyl-2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide
SMILESCCCN(CCC)C(=O)CN1CCC[C@H](c2nnc3n2CCCCC3)C1
InChIInChI=1S/C20H35N5O/c1-3-11-24(12-4-2)19(26)16-23-13-8-9-17(15-23)20-22-21-18-10-6-5-7-14-25(18)20/h17H,3-16H2,1-2H3/t17-/m0/s1
InChIKeyCTJDOUBPUJHFTD-KRWDZBQOSA-N
MW361.53 g/mol
LogP2.83
Rot. Bonds7

About N,N-dipropyl-2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide

N,N-dipropyl-2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide (PubChem CID 52600772) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is N,N-dipropyl-2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dipropyl-2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide
PubChem CID52600772
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC NameN,N-dipropyl-2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide
SMILESCCCN(CCC)C(=O)CN1CCC[C@H](c2nnc3n2CCCCC3)C1
InChIInChI=1S/C20H35N5O/c1-3-11-24(12-4-2)19(26)16-23-13-8-9-17(15-23)20-22-21-18-10-6-5-7-14-25(18)20/h17H,3-16H2,1-2H3/t17-/m0/s1
InChIKeyCTJDOUBPUJHFTD-KRWDZBQOSA-N
XLogP2.83
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-dipropyl-2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide with MolForge

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Related Compounds

N,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 45809432
4-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pentan-1-one
CID 45813094
3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(pyrrolidin-1-ylacetyl)piperidine
CID 70782816
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-(4-methylazepan-1-yl)ethanone
CID 72127794
3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one
CID 92578883
2-(Azepan-1-yl)-1-(3-piperidin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone
CID 110260214
1-[3-[1-(Cyclohexylmethyl)pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110262996
1-[3-[1-(Cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110263069
1-[3-[1-(Cyclohexylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110263077
(1S*,5R*)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133128423
(1S,5R)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70713843
4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 70787609

Frequently Asked Questions

What is the IUPAC name of N,N-dipropyl-2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide?
The IUPAC name of N,N-dipropyl-2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide (CID 52600772) is N,N-dipropyl-2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide.
What is the SMILES notation for N,N-dipropyl-2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide?
The canonical SMILES for N,N-dipropyl-2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide is CCCN(CCC)C(=O)CN1CCC[C@H](c2nnc3n2CCCCC3)C1.
What is the InChIKey of N,N-dipropyl-2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide?
The InChIKey is CTJDOUBPUJHFTD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H35N5O/c1-3-11-24(12-4-2)19(26)16-23-13-8-9-17(15-23)20-22-21-18-10-6-5-7-14-25(18)20/h17H,3-16H2,1-2H3/t17-/m0/s1.
What are the key properties of N,N-dipropyl-2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide?
N,N-dipropyl-2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide has a molecular weight of 361.53 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dipropyl-2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 52600772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).