(2S)-N-[2-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide

C16H27N5O2 — CID 42501615

IUPAC(2S)-N-[2-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide
SMILESCCCN1CCc2nnc(CCNC(=O)[C@@H]3CCCO3)n2CC1
InChIInChI=1S/C16H27N5O2/c1-2-8-20-9-6-15-19-18-14(21(15)11-10-20)5-7-17-16(22)13-4-3-12-23-13/h13H,2-12H2,1H3,(H,17,22)/t13-/m0/s1
InChIKeyDBUPTTKEDZNGDO-ZDUSSCGKSA-N
MW321.43 g/mol
LogP0.38
Rot. Bonds6

About (2S)-N-[2-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide

(2S)-N-[2-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide (PubChem CID 42501615) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is (2S)-N-[2-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide
PubChem CID42501615
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name(2S)-N-[2-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide
SMILESCCCN1CCc2nnc(CCNC(=O)[C@@H]3CCCO3)n2CC1
InChIInChI=1S/C16H27N5O2/c1-2-8-20-9-6-15-19-18-14(21(15)11-10-20)5-7-17-16(22)13-4-3-12-23-13/h13H,2-12H2,1H3,(H,17,22)/t13-/m0/s1
InChIKeyDBUPTTKEDZNGDO-ZDUSSCGKSA-N
XLogP0.38
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[2-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide (CID 42501615) is (2S)-N-[2-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide is CCCN1CCc2nnc(CCNC(=O)[C@@H]3CCCO3)n2CC1.
What is the InChIKey of (2S)-N-[2-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide?
The InChIKey is DBUPTTKEDZNGDO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-2-8-20-9-6-15-19-18-14(21(15)11-10-20)5-7-17-16(22)13-4-3-12-23-13/h13H,2-12H2,1H3,(H,17,22)/t13-/m0/s1.
What are the key properties of (2S)-N-[2-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide?
(2S)-N-[2-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide has a molecular weight of 321.43 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 42501615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).