1-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-N-(2-methylsulfanylethyl)piperidine-2,3-diamine

C22H38N6S — CID 66903162

IUPAC1-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-N-(2-methylsulfanylethyl)piperidine-2,3-diamine
SMILESCSCCNC1C(N)CCCN1c1nc2c(c(N3CCCCCC3)n1)CCCC2
InChIInChI=1S/C22H38N6S/c1-29-16-12-24-21-18(23)10-8-15-28(21)22-25-19-11-5-4-9-17(19)20(26-22)27-13-6-2-3-7-14-27/h18,21,24H,2-16,23H2,1H3
InChIKeyOUOMWSQTBFHQHB-UHFFFAOYSA-N
MW418.66 g/mol
LogP2.94
Rot. Bonds6

About 1-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-N-(2-methylsulfanylethyl)piperidine-2,3-diamine

1-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-N-(2-methylsulfanylethyl)piperidine-2,3-diamine (PubChem CID 66903162) has the molecular formula C22H38N6S and a molecular weight of 418.66 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-N-(2-methylsulfanylethyl)piperidine-2,3-diamine.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-N-(2-methylsulfanylethyl)piperidine-2,3-diamine
PubChem CID66903162
Molecular FormulaC22H38N6S
Molecular Weight418.66 g/mol
Exact Mass418.29
IUPAC Name1-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-N-(2-methylsulfanylethyl)piperidine-2,3-diamine
SMILESCSCCNC1C(N)CCCN1c1nc2c(c(N3CCCCCC3)n1)CCCC2
InChIInChI=1S/C22H38N6S/c1-29-16-12-24-21-18(23)10-8-15-28(21)22-25-19-11-5-4-9-17(19)20(26-22)27-13-6-2-3-7-14-27/h18,21,24H,2-16,23H2,1H3
InChIKeyOUOMWSQTBFHQHB-UHFFFAOYSA-N
XLogP2.94
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.66
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-benzylpiperidine-2,3-diamine
CID 66903877
4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
CID 66903750
4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
CID 23086368
2-(3-methylpiperidin-1-yl)-4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 66525376
2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazoline;propane
CID 143604667
4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline
CID 167560482
2-propyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazoline
CID 71133473
3-N-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-nonylpiperidine-2,3-diamine
CID 91119830
N-ethyl-2-piperidin-1-yl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 62191304
N-ethyl-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 63351687
4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
CID 133460481
1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclopentane-1,2-diamine
CID 66902891

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-N-(2-methylsulfanylethyl)piperidine-2,3-diamine?
The IUPAC name of 1-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-N-(2-methylsulfanylethyl)piperidine-2,3-diamine (CID 66903162) is 1-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-N-(2-methylsulfanylethyl)piperidine-2,3-diamine.
What is the SMILES notation for 1-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-N-(2-methylsulfanylethyl)piperidine-2,3-diamine?
The canonical SMILES for 1-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-N-(2-methylsulfanylethyl)piperidine-2,3-diamine is CSCCNC1C(N)CCCN1c1nc2c(c(N3CCCCCC3)n1)CCCC2.
What is the InChIKey of 1-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-N-(2-methylsulfanylethyl)piperidine-2,3-diamine?
The InChIKey is OUOMWSQTBFHQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6S/c1-29-16-12-24-21-18(23)10-8-15-28(21)22-25-19-11-5-4-9-17(19)20(26-22)27-13-6-2-3-7-14-27/h18,21,24H,2-16,23H2,1H3.
What are the key properties of 1-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-N-(2-methylsulfanylethyl)piperidine-2,3-diamine?
1-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-N-(2-methylsulfanylethyl)piperidine-2,3-diamine has a molecular weight of 418.66 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-N-(2-methylsulfanylethyl)piperidine-2,3-diamine is sourced from PubChem (CID 66903162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).