N-methyl-N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]butan-1-amine

C21H32N4S — CID 52680157

IUPACN-methyl-N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]butan-1-amine
SMILESCCCCN(C)CC1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C21H32N4S/c1-3-4-11-24(2)14-16-9-12-25(13-10-16)20-19-17-7-5-6-8-18(17)26-21(19)23-15-22-20/h15-16H,3-14H2,1-2H3
InChIKeyORVQNNONPPFWQI-UHFFFAOYSA-N
MW372.58 g/mol
LogP4.52
Rot. Bonds6

About N-methyl-N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]butan-1-amine

N-methyl-N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]butan-1-amine (PubChem CID 52680157) has the molecular formula C21H32N4S and a molecular weight of 372.58 g/mol. Its IUPAC name is N-methyl-N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]butan-1-amine
PubChem CID52680157
Molecular FormulaC21H32N4S
Molecular Weight372.58 g/mol
Exact Mass372.23
IUPAC NameN-methyl-N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]butan-1-amine
SMILESCCCCN(C)CC1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C21H32N4S/c1-3-4-11-24(2)14-16-9-12-25(13-10-16)20-19-17-7-5-6-8-18(17)26-21(19)23-15-22-20/h15-16H,3-14H2,1-2H3
InChIKeyORVQNNONPPFWQI-UHFFFAOYSA-N
XLogP4.52
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]butan-1-amine?
The IUPAC name of N-methyl-N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]butan-1-amine (CID 52680157) is N-methyl-N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]butan-1-amine.
What is the SMILES notation for N-methyl-N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]butan-1-amine?
The canonical SMILES for N-methyl-N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]butan-1-amine is CCCCN(C)CC1CCN(c2ncnc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of N-methyl-N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]butan-1-amine?
The InChIKey is ORVQNNONPPFWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4S/c1-3-4-11-24(2)14-16-9-12-25(13-10-16)20-19-17-7-5-6-8-18(17)26-21(19)23-15-22-20/h15-16H,3-14H2,1-2H3.
What are the key properties of N-methyl-N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]butan-1-amine?
N-methyl-N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]butan-1-amine has a molecular weight of 372.58 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 52680157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).