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

C21H17N5O2S — CID 144890948

IUPAC3-[4-(benzylamino)-1,5-dihydrofuro[3,4-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide
SMILESNC(=O)c1cccc2c(C3=NC(NCc4ccccc4)=C4COC=C4N3)nsc12
InChIInChI=1S/C21H17N5O2S/c22-19(27)14-8-4-7-13-17(26-29-18(13)14)21-24-16-11-28-10-15(16)20(25-21)23-9-12-5-2-1-3-6-12/h1-8,11,23H,9-10H2,(H2,22,27)(H,24,25)
InChIKeyAJGUYMVJMQQJCC-UHFFFAOYSA-N
MW403.47 g/mol
LogP2.62
Rot. Bonds5

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

3-[4-(benzylamino)-1,5-dihydrofuro[3,4-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide (PubChem CID 144890948) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 3-[4-(benzylamino)-1,5-dihydrofuro[3,4-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name3-[4-(benzylamino)-1,5-dihydrofuro[3,4-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide
PubChem CID144890948
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name3-[4-(benzylamino)-1,5-dihydrofuro[3,4-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide
SMILESNC(=O)c1cccc2c(C3=NC(NCc4ccccc4)=C4COC=C4N3)nsc12
InChIInChI=1S/C21H17N5O2S/c22-19(27)14-8-4-7-13-17(26-29-18(13)14)21-24-16-11-28-10-15(16)20(25-21)23-9-12-5-2-1-3-6-12/h1-8,11,23H,9-10H2,(H2,22,27)(H,24,25)
InChIKeyAJGUYMVJMQQJCC-UHFFFAOYSA-N
XLogP2.62
TPSA101.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(benzylamino)-1,5-dihydrofuro[3,4-d]pyrimidin-2-yl]-2H-isoindole-4-carboxamide
CID 142797816
3-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide
CID 122685330
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)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118239553
3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide
CID 122685568
3-(benzylamino)-2-phenylbenzamide;dihydrochloride
CID 174723239
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)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide
CID 118240520
1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide
CID 122685222
3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
CID 118239690
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-1,5-dihydrofuro[3,4-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide?
The IUPAC name of 3-[4-(benzylamino)-1,5-dihydrofuro[3,4-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide (CID 144890948) is 3-[4-(benzylamino)-1,5-dihydrofuro[3,4-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide.
What is the SMILES notation for 3-[4-(benzylamino)-1,5-dihydrofuro[3,4-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide?
The canonical SMILES for 3-[4-(benzylamino)-1,5-dihydrofuro[3,4-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide is NC(=O)c1cccc2c(C3=NC(NCc4ccccc4)=C4COC=C4N3)nsc12.
What is the InChIKey of 3-[4-(benzylamino)-1,5-dihydrofuro[3,4-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide?
The InChIKey is AJGUYMVJMQQJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c22-19(27)14-8-4-7-13-17(26-29-18(13)14)21-24-16-11-28-10-15(16)20(25-21)23-9-12-5-2-1-3-6-12/h1-8,11,23H,9-10H2,(H2,22,27)(H,24,25).
What are the key properties of 3-[4-(benzylamino)-1,5-dihydrofuro[3,4-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide?
3-[4-(benzylamino)-1,5-dihydrofuro[3,4-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide has a molecular weight of 403.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-1,5-dihydrofuro[3,4-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide is sourced from PubChem (CID 144890948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).