3-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide

C21H17N5O2S — CID 122685330

IUPAC3-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide
SMILESNC(=O)c1cccc2c(-c3nc(NCc4ccccc4)c4c(n3)OCC4)nsc12
InChIInChI=1S/C21H17N5O2S/c22-18(27)14-8-4-7-13-16(26-29-17(13)14)20-24-19(15-9-10-28-21(15)25-20)23-11-12-5-2-1-3-6-12/h1-8H,9-11H2,(H2,22,27)(H,23,24,25)
InChIKeyFXTLIGKSRMCEDM-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.40
Rot. Bonds5

About 3-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide

3-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide (PubChem CID 122685330) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 3-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name3-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide
PubChem CID122685330
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name3-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide
SMILESNC(=O)c1cccc2c(-c3nc(NCc4ccccc4)c4c(n3)OCC4)nsc12
InChIInChI=1S/C21H17N5O2S/c22-18(27)14-8-4-7-13-16(26-29-17(13)14)20-24-19(15-9-10-28-21(15)25-20)23-11-12-5-2-1-3-6-12/h1-8H,9-11H2,(H2,22,27)(H,23,24,25)
InChIKeyFXTLIGKSRMCEDM-UHFFFAOYSA-N
XLogP3.40
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide with MolForge

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Related Compounds

1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide
CID 122685222
3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-1,2-benzothiazole-7-carboxamide
CID 118239758
3-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239478
3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide
CID 122685568
3-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]triazolo[1,5-a]pyridine-7-carboxamide
CID 118239817
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)-1,5-dihydrofuro[3,4-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide
CID 144890948
3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118239553
1-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2H-isoindole-4-carboxamide
CID 118240416
tert-butyl N-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171055996
2-(aminomethyl)-1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]indole-4-carboxamide
CID 122685501
1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-(hydroxymethyl)indole-4-carboxamide
CID 122685211

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide?
The IUPAC name of 3-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide (CID 122685330) is 3-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide.
What is the SMILES notation for 3-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide?
The canonical SMILES for 3-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide is NC(=O)c1cccc2c(-c3nc(NCc4ccccc4)c4c(n3)OCC4)nsc12.
What is the InChIKey of 3-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide?
The InChIKey is FXTLIGKSRMCEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c22-18(27)14-8-4-7-13-16(26-29-17(13)14)20-24-19(15-9-10-28-21(15)25-20)23-11-12-5-2-1-3-6-12/h1-8H,9-11H2,(H2,22,27)(H,23,24,25).
What are the key properties of 3-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide?
3-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide has a molecular weight of 403.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide is sourced from PubChem (CID 122685330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).