5-methyl-3-[(4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole

C16H19N5OS — CID 138042383

IUPAC5-methyl-3-[(4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole
SMILESCc1cc(CN2CCCN(c3ncnc4ccsc34)CC2)no1
InChIInChI=1S/C16H19N5OS/c1-12-9-13(19-22-12)10-20-4-2-5-21(7-6-20)16-15-14(3-8-23-15)17-11-18-16/h3,8-9,11H,2,4-7,10H2,1H3
InChIKeyCVLOSOSLSKPRMU-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.70
Rot. Bonds3

About 5-methyl-3-[(4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole

5-methyl-3-[(4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole (PubChem CID 138042383) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 5-methyl-3-[(4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[(4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole
PubChem CID138042383
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name5-methyl-3-[(4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole
SMILESCc1cc(CN2CCCN(c3ncnc4ccsc34)CC2)no1
InChIInChI=1S/C16H19N5OS/c1-12-9-13(19-22-12)10-20-4-2-5-21(7-6-20)16-15-14(3-8-23-15)17-11-18-16/h3,8-9,11H,2,4-7,10H2,1H3
InChIKeyCVLOSOSLSKPRMU-UHFFFAOYSA-N
XLogP2.70
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(2-chloroethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 63392635
4-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 24606979
5-methyl-3-[[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 166600931
6-fluoro-3-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2-benzoxazole
CID 171998313
4-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 171130407
5-methyl-3-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2-oxazole
CID 34253828
4-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 146124392
1,3-dimethyl-6-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]pyrimidine-2,4-dione
CID 136527882
4-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 166601575
N-methyl-2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 47130003
3-[(5-methyl-1,2-oxazol-3-yl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 33279473
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 55470487

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[(4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole (CID 138042383) is 5-methyl-3-[(4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[(4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[(4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole is Cc1cc(CN2CCCN(c3ncnc4ccsc34)CC2)no1.
What is the InChIKey of 5-methyl-3-[(4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole?
The InChIKey is CVLOSOSLSKPRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-12-9-13(19-22-12)10-20-4-2-5-21(7-6-20)16-15-14(3-8-23-15)17-11-18-16/h3,8-9,11H,2,4-7,10H2,1H3.
What are the key properties of 5-methyl-3-[(4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole?
5-methyl-3-[(4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole has a molecular weight of 329.43 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole is sourced from PubChem (CID 138042383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).