N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride

C15H18Cl2N6OS — CID 154886848

IUPACN-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
SMILESCl.Cl.c1csc(-c2nc(CNc3ncnc4c3CCNCC4)no2)c1
InChIInChI=1S/C15H16N6OS.2ClH/c1-2-12(23-7-1)15-20-13(21-22-15)8-17-14-10-3-5-16-6-4-11(10)18-9-19-14;;/h1-2,7,9,16H,3-6,8H2,(H,17,18,19);2*1H
InChIKeyUGMADUCJTBNCPK-UHFFFAOYSA-N
MW401.32 g/mol
LogP2.73
Rot. Bonds4

About N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride

N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride (PubChem CID 154886848) has the molecular formula C15H18Cl2N6OS and a molecular weight of 401.32 g/mol. Its IUPAC name is N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
PubChem CID154886848
Molecular FormulaC15H18Cl2N6OS
Molecular Weight401.32 g/mol
Exact Mass400.06
IUPAC NameN-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
SMILESCl.Cl.c1csc(-c2nc(CNc3ncnc4c3CCNCC4)no2)c1
InChIInChI=1S/C15H16N6OS.2ClH/c1-2-12(23-7-1)15-20-13(21-22-15)8-17-14-10-3-5-16-6-4-11(10)18-9-19-14;;/h1-2,7,9,16H,3-6,8H2,(H,17,18,19);2*1H
InChIKeyUGMADUCJTBNCPK-UHFFFAOYSA-N
XLogP2.73
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride with MolForge

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Related Compounds

2-methyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 50977974
N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
CID 154889602
N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 70746856
N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide
CID 74233190
2-ethyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrimidine-5-carboxamide
CID 50964431
4-fluoro-N-[2-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)ethyl]aniline
CID 1133765
N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine
CID 131907211
6-chloro-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
CID 50755766
4-thiophen-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 82043862
3-fluoro-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 51097703
2-ethyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazole-5-sulfonamide
CID 131931459
1,1-diphenyl-3-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 100682947

Frequently Asked Questions

What is the IUPAC name of N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
The IUPAC name of N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride (CID 154886848) is N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride.
What is the SMILES notation for N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
The canonical SMILES for N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride is Cl.Cl.c1csc(-c2nc(CNc3ncnc4c3CCNCC4)no2)c1.
What is the InChIKey of N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
The InChIKey is UGMADUCJTBNCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6OS.2ClH/c1-2-12(23-7-1)15-20-13(21-22-15)8-17-14-10-3-5-16-6-4-11(10)18-9-19-14;;/h1-2,7,9,16H,3-6,8H2,(H,17,18,19);2*1H.
What are the key properties of N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride has a molecular weight of 401.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride is sourced from PubChem (CID 154886848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).