4-[2-methyl-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane

C17H23N5OS — CID 56887638

IUPAC4-[2-methyl-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane
SMILESCc1nc2c(c(N3CCCOCC3)n1)CCN(c1nccs1)CC2
InChIInChI=1S/C17H23N5OS/c1-13-19-15-4-8-22(17-18-5-12-24-17)7-3-14(15)16(20-13)21-6-2-10-23-11-9-21/h5,12H,2-4,6-11H2,1H3
InChIKeyALEACUOSPPGKEK-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.07
Rot. Bonds2

About 4-[2-methyl-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane

4-[2-methyl-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane (PubChem CID 56887638) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 4-[2-methyl-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[2-methyl-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane
PubChem CID56887638
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name4-[2-methyl-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane
SMILESCc1nc2c(c(N3CCCOCC3)n1)CCN(c1nccs1)CC2
InChIInChI=1S/C17H23N5OS/c1-13-19-15-4-8-22(17-18-5-12-24-17)7-3-14(15)16(20-13)21-6-2-10-23-11-9-21/h5,12H,2-4,6-11H2,1H3
InChIKeyALEACUOSPPGKEK-UHFFFAOYSA-N
XLogP2.07
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(cyclopropylmethyl)-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56882870
2-[(4-Ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole
CID 97381262
4-[4-Methyl-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]morpholine
CID 97515867
2-[(4-Methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole
CID 97515927
N,N-dimethyl-7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97516349
N-ethyl-N-methyl-7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97516756
2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine dihydrochloride
CID 56887811
2-[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-1,3-thiazole
CID 53539504
2-[4-(6-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-1,3-thiazole
CID 53542754
2-methyl-N-[(2S)-tetrahydrofuran-2-ylmethyl]-7-(1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56891491
N~2~-(2-methoxyethyl)-N~4~-methyl-N~4~-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56900070
N~4~-(tetrahydrofuran-2-ylmethyl)-7-(1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56909653

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane?
The IUPAC name of 4-[2-methyl-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane (CID 56887638) is 4-[2-methyl-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane.
What is the SMILES notation for 4-[2-methyl-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane?
The canonical SMILES for 4-[2-methyl-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane is Cc1nc2c(c(N3CCCOCC3)n1)CCN(c1nccs1)CC2.
What is the InChIKey of 4-[2-methyl-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane?
The InChIKey is ALEACUOSPPGKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-13-19-15-4-8-22(17-18-5-12-24-17)7-3-14(15)16(20-13)21-6-2-10-23-11-9-21/h5,12H,2-4,6-11H2,1H3.
What are the key properties of 4-[2-methyl-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane?
4-[2-methyl-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane has a molecular weight of 345.47 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane is sourced from PubChem (CID 56887638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).