3-(2-methylpropyl)-5-[(3S)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole

C19H28N6O — CID 95893895

IUPAC3-(2-methylpropyl)-5-[(3S)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole
SMILESCC(C)Cc1noc([C@H]2CCCN(c3ncnc4c3CCNCC4)C2)n1
InChIInChI=1S/C19H28N6O/c1-13(2)10-17-23-19(26-24-17)14-4-3-9-25(11-14)18-15-5-7-20-8-6-16(15)21-12-22-18/h12-14,20H,3-11H2,1-2H3/t14-/m0/s1
InChIKeyQBCFSSHKEGZVHG-AWEZNQCLSA-N
MW356.47 g/mol
LogP2.13
Rot. Bonds4

About 3-(2-methylpropyl)-5-[(3S)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole

3-(2-methylpropyl)-5-[(3S)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole (PubChem CID 95893895) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-(2-methylpropyl)-5-[(3S)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methylpropyl)-5-[(3S)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole
PubChem CID95893895
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name3-(2-methylpropyl)-5-[(3S)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole
SMILESCC(C)Cc1noc([C@H]2CCCN(c3ncnc4c3CCNCC4)C2)n1
InChIInChI=1S/C19H28N6O/c1-13(2)10-17-23-19(26-24-17)14-4-3-9-25(11-14)18-15-5-7-20-8-6-16(15)21-12-22-18/h12-14,20H,3-11H2,1-2H3/t14-/m0/s1
InChIKeyQBCFSSHKEGZVHG-AWEZNQCLSA-N
XLogP2.13
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(2-methylpropyl)-5-[(3S)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole with MolForge

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Related Compounds

1-{[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl}pyrrolidin-2-one
CID 46988620
N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56895551
4-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 70709805
N-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 71933051
4-{3-[3-(2-Methoxyethyl)-1,2,4-oxadiazol-5-YL]piperidin-1-YL}-5,6,7,8-tetrahydroquinazolin-2-amine
CID 72856081
5-Ethyl-4-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-YL]piperidin-1-YL}-6-methylpyrimidin-2-amine
CID 72877263
5-Ethyl-3-(4-piperidin-3-ylpyrimidin-5-yl)-1,2,4-oxadiazole
CID 110252940
N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine dihydrochloride
CID 56906253
4-N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-6-ethyl-5-methylpyrimidine-2,4-diamine
CID 72854349
5-Ethyl-3-(4-piperidin-3-ylpyrimidin-5-yl)-1,2,4-oxadiazole;hydrochloride
CID 118741708
5-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 133497547
5-methyl-3-[[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 134220647

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-5-[(3S)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methylpropyl)-5-[(3S)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole (CID 95893895) is 3-(2-methylpropyl)-5-[(3S)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methylpropyl)-5-[(3S)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methylpropyl)-5-[(3S)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole is CC(C)Cc1noc([C@H]2CCCN(c3ncnc4c3CCNCC4)C2)n1.
What is the InChIKey of 3-(2-methylpropyl)-5-[(3S)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is QBCFSSHKEGZVHG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H28N6O/c1-13(2)10-17-23-19(26-24-17)14-4-3-9-25(11-14)18-15-5-7-20-8-6-16(15)21-12-22-18/h12-14,20H,3-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-(2-methylpropyl)-5-[(3S)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole?
3-(2-methylpropyl)-5-[(3S)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 356.47 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-5-[(3S)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 95893895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).