3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide

C23H21N5O2S — CID 118239553

IUPAC3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
SMILESNC(=O)c1cccc2c(-c3nc4c(c(NCc5ccccc5)n3)COCCC4)snc12
InChIInChI=1S/C23H21N5O2S/c24-21(29)16-9-4-8-15-19(16)28-31-20(15)23-26-18-10-5-11-30-13-17(18)22(27-23)25-12-14-6-2-1-3-7-14/h1-4,6-9H,5,10-13H2,(H2,24,29)(H,25,26,27)
InChIKeyVGUFOKRHGVYMDW-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.93
Rot. Bonds5

About 3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide

3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide (PubChem CID 118239553) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
PubChem CID118239553
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
SMILESNC(=O)c1cccc2c(-c3nc4c(c(NCc5ccccc5)n3)COCCC4)snc12
InChIInChI=1S/C23H21N5O2S/c24-21(29)16-9-4-8-15-19(16)28-31-20(15)23-26-18-10-5-11-30-13-17(18)22(27-23)25-12-14-6-2-1-3-7-14/h1-4,6-9H,5,10-13H2,(H2,24,29)(H,25,26,27)
InChIKeyVGUFOKRHGVYMDW-UHFFFAOYSA-N
XLogP3.93
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide with MolForge

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Related Compounds

3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118239600
3-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118239597
3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118240080
3-[4-(benzylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide
CID 118240520
3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide
CID 118239826
3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
CID 118239970
3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide
CID 122685568
1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide
CID 122685222
3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239647
1-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2H-isoindole-4-carboxamide
CID 118240416
3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]-2H-indazole-7-carboxamide
CID 122685453
3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2H-indazole-7-carboxamide
CID 118239953

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide?
The IUPAC name of 3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide (CID 118239553) is 3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide.
What is the SMILES notation for 3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide?
The canonical SMILES for 3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide is NC(=O)c1cccc2c(-c3nc4c(c(NCc5ccccc5)n3)COCCC4)snc12.
What is the InChIKey of 3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide?
The InChIKey is VGUFOKRHGVYMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c24-21(29)16-9-4-8-15-19(16)28-31-20(15)23-26-18-10-5-11-30-13-17(18)22(27-23)25-12-14-6-2-1-3-7-14/h1-4,6-9H,5,10-13H2,(H2,24,29)(H,25,26,27).
What are the key properties of 3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide?
3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide is sourced from PubChem (CID 118239553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).