N-[2-[7-(thian-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide

C20H33N5OS — CID 42396925

IUPACN-[2-[7-(thian-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide
SMILESO=C(NCCc1nnc2n1CCN(C1CCSCC1)CC2)C1CCCCC1
InChIInChI=1S/C20H33N5OS/c26-20(16-4-2-1-3-5-16)21-10-6-18-22-23-19-7-11-24(12-13-25(18)19)17-8-14-27-15-9-17/h16-17H,1-15H2,(H,21,26)
InChIKeyDHNVSKWCKNDXTM-UHFFFAOYSA-N
MW391.59 g/mol
LogP2.27
Rot. Bonds5

About N-[2-[7-(thian-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide

N-[2-[7-(thian-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide (PubChem CID 42396925) has the molecular formula C20H33N5OS and a molecular weight of 391.59 g/mol. Its IUPAC name is N-[2-[7-(thian-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[7-(thian-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide
PubChem CID42396925
Molecular FormulaC20H33N5OS
Molecular Weight391.59 g/mol
Exact Mass391.24
IUPAC NameN-[2-[7-(thian-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide
SMILESO=C(NCCc1nnc2n1CCN(C1CCSCC1)CC2)C1CCCCC1
InChIInChI=1S/C20H33N5OS/c26-20(16-4-2-1-3-5-16)21-10-6-18-22-23-19-7-11-24(12-13-25(18)19)17-8-14-27-15-9-17/h16-17H,1-15H2,(H,21,26)
InChIKeyDHNVSKWCKNDXTM-UHFFFAOYSA-N
XLogP2.27
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.59
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[7-(thian-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[7-(thian-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide (CID 42396925) is N-[2-[7-(thian-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[7-(thian-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[7-(thian-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide is O=C(NCCc1nnc2n1CCN(C1CCSCC1)CC2)C1CCCCC1.
What is the InChIKey of N-[2-[7-(thian-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide?
The InChIKey is DHNVSKWCKNDXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5OS/c26-20(16-4-2-1-3-5-16)21-10-6-18-22-23-19-7-11-24(12-13-25(18)19)17-8-14-27-15-9-17/h16-17H,1-15H2,(H,21,26).
What are the key properties of N-[2-[7-(thian-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide?
N-[2-[7-(thian-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 391.59 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-(thian-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 42396925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).