1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidin-4-ol

C18H24N4OS — CID 56910614

IUPAC1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidin-4-ol
SMILESOC1CCN(c2ncnc3c2CCN(Cc2ccsc2)CC3)CC1
InChIInChI=1S/C18H24N4OS/c23-15-1-8-22(9-2-15)18-16-3-6-21(11-14-5-10-24-12-14)7-4-17(16)19-13-20-18/h5,10,12-13,15,23H,1-4,6-9,11H2
InChIKeyMRYFXZGBMIIEJY-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.10
Rot. Bonds3

About 1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidin-4-ol

1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidin-4-ol (PubChem CID 56910614) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidin-4-ol
PubChem CID56910614
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidin-4-ol
SMILESOC1CCN(c2ncnc3c2CCN(Cc2ccsc2)CC3)CC1
InChIInChI=1S/C18H24N4OS/c23-15-1-8-22(9-2-15)18-16-3-6-21(11-14-5-10-24-12-14)7-4-17(16)19-13-20-18/h5,10,12-13,15,23H,1-4,6-9,11H2
InChIKeyMRYFXZGBMIIEJY-UHFFFAOYSA-N
XLogP2.10
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidin-4-ol?
The IUPAC name of 1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidin-4-ol (CID 56910614) is 1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidin-4-ol is OC1CCN(c2ncnc3c2CCN(Cc2ccsc2)CC3)CC1.
What is the InChIKey of 1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidin-4-ol?
The InChIKey is MRYFXZGBMIIEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c23-15-1-8-22(9-2-15)18-16-3-6-21(11-14-5-10-24-12-14)7-4-17(16)19-13-20-18/h5,10,12-13,15,23H,1-4,6-9,11H2.
What are the key properties of 1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidin-4-ol?
1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidin-4-ol has a molecular weight of 344.48 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidin-4-ol is sourced from PubChem (CID 56910614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).