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

C20H33N5O2 — CID 26350558

IUPAC(2S)-N-[2-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
SMILESO=C(NCCc1nnc2n1CCN(CC1CCCCC1)CC2)[C@@H]1CCCO1
InChIInChI=1S/C20H33N5O2/c26-20(17-7-4-14-27-17)21-10-8-18-22-23-19-9-11-24(12-13-25(18)19)15-16-5-2-1-3-6-16/h16-17H,1-15H2,(H,21,26)/t17-/m0/s1
InChIKeyDLPCGAJVEMRYJY-KRWDZBQOSA-N
MW375.52 g/mol
LogP1.55
Rot. Bonds6

About (2S)-N-[2-[7-(cyclohexylmethyl)-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-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide (PubChem CID 26350558) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is (2S)-N-[2-[7-(cyclohexylmethyl)-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-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
PubChem CID26350558
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name(2S)-N-[2-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
SMILESO=C(NCCc1nnc2n1CCN(CC1CCCCC1)CC2)[C@@H]1CCCO1
InChIInChI=1S/C20H33N5O2/c26-20(17-7-4-14-27-17)21-10-8-18-22-23-19-9-11-24(12-13-25(18)19)15-16-5-2-1-3-6-16/h16-17H,1-15H2,(H,21,26)/t17-/m0/s1
InChIKeyDLPCGAJVEMRYJY-KRWDZBQOSA-N
XLogP1.55
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[7-(cyclohexylmethyl)-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-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide (CID 26350558) is (2S)-N-[2-[7-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide is O=C(NCCc1nnc2n1CCN(CC1CCCCC1)CC2)[C@@H]1CCCO1.
What is the InChIKey of (2S)-N-[2-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide?
The InChIKey is DLPCGAJVEMRYJY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H33N5O2/c26-20(17-7-4-14-27-17)21-10-8-18-22-23-19-9-11-24(12-13-25(18)19)15-16-5-2-1-3-6-16/h16-17H,1-15H2,(H,21,26)/t17-/m0/s1.
What are the key properties of (2S)-N-[2-[7-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 375.52 g/mol, XLogP of 1.55, 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-(cyclohexylmethyl)-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 26350558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).