4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline

C16H22N4S — CID 167560482

IUPAC4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline
SMILES[C-]#[N+]C[C@@H]1CCCN(c2nc(SC)nc3c2CCCC3)C1
InChIInChI=1S/C16H22N4S/c1-17-10-12-6-5-9-20(11-12)15-13-7-3-4-8-14(13)18-16(19-15)21-2/h12H,3-11H2,2H3/t12-/m0/s1
InChIKeyDPAHVAVUEQLHGQ-LBPRGKRZSA-N
MW302.45 g/mol
LogP3.21
Rot. Bonds3

About 4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline

4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline (PubChem CID 167560482) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline
PubChem CID167560482
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline
SMILES[C-]#[N+]C[C@@H]1CCCN(c2nc(SC)nc3c2CCCC3)C1
InChIInChI=1S/C16H22N4S/c1-17-10-12-6-5-9-20(11-12)15-13-7-3-4-8-14(13)18-16(19-15)21-2/h12H,3-11H2,2H3/t12-/m0/s1
InChIKeyDPAHVAVUEQLHGQ-LBPRGKRZSA-N
XLogP3.21
TPSA33.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
CID 133460481
2-[(3S)-1-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile
CID 167696365
5-methyl-3-[[4-(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 155980292
1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylic acid
CID 102549336
6-[(2,3-dimethylphenyl)methyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 167628502
4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
CID 66903750
1-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-N-(2-methylsulfanylethyl)piperidine-2,3-diamine
CID 66903162
ethyl (3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylate
CID 133472617
[1-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]piperidin-3-yl]methanol
CID 80792404
4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
CID 23086368
2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 158092960
2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazoline;propane
CID 143604667

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline (CID 167560482) is 4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline is [C-]#[N+]C[C@@H]1CCCN(c2nc(SC)nc3c2CCCC3)C1.
What is the InChIKey of 4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline?
The InChIKey is DPAHVAVUEQLHGQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4S/c1-17-10-12-6-5-9-20(11-12)15-13-7-3-4-8-14(13)18-16(19-15)21-2/h12H,3-11H2,2H3/t12-/m0/s1.
What are the key properties of 4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline?
4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline has a molecular weight of 302.45 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 167560482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).