3-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2,1-benzothiazole-7-carboxamide

C24H24N6OS — CID 118239597

IUPAC3-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2,1-benzothiazole-7-carboxamide
SMILESCN1CCCc2c(nc(-c3snc4c(C(N)=O)cccc34)nc2NCc2ccccc2)C1
InChIInChI=1S/C24H24N6OS/c1-30-12-6-11-16-19(14-30)27-24(28-23(16)26-13-15-7-3-2-4-8-15)21-17-9-5-10-18(22(25)31)20(17)29-32-21/h2-5,7-10H,6,11-14H2,1H3,(H2,25,31)(H,26,27,28)
InChIKeyFPSOETXAZHSWCA-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.84
Rot. Bonds5

About 3-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2,1-benzothiazole-7-carboxamide

3-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2,1-benzothiazole-7-carboxamide (PubChem CID 118239597) has the molecular formula C24H24N6OS and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2,1-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name3-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2,1-benzothiazole-7-carboxamide
PubChem CID118239597
Molecular FormulaC24H24N6OS
Molecular Weight444.56 g/mol
Exact Mass444.17
IUPAC Name3-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2,1-benzothiazole-7-carboxamide
SMILESCN1CCCc2c(nc(-c3snc4c(C(N)=O)cccc34)nc2NCc2ccccc2)C1
InChIInChI=1S/C24H24N6OS/c1-30-12-6-11-16-19(14-30)27-24(28-23(16)26-13-15-7-3-2-4-8-15)21-17-9-5-10-18(22(25)31)20(17)29-32-21/h2-5,7-10H,6,11-14H2,1H3,(H2,25,31)(H,26,27,28)
InChIKeyFPSOETXAZHSWCA-UHFFFAOYSA-N
XLogP3.84
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118240080
1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide
CID 118239561
3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118239553
3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118239600
1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide
CID 122685492
[3-[[[2-(7-carbamoyl-2H-indazol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205401
N-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2-benzofuran-4-carboxamide
CID 118240443
3-[4-(benzylamino)-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide
CID 118240095
[3-[[[2-(7-carbamoyl-2-methyl-1H-indol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205322
3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide
CID 118240712
3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
CID 118239690
[3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205409

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2,1-benzothiazole-7-carboxamide?
The IUPAC name of 3-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2,1-benzothiazole-7-carboxamide (CID 118239597) is 3-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2,1-benzothiazole-7-carboxamide.
What is the SMILES notation for 3-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2,1-benzothiazole-7-carboxamide?
The canonical SMILES for 3-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2,1-benzothiazole-7-carboxamide is CN1CCCc2c(nc(-c3snc4c(C(N)=O)cccc34)nc2NCc2ccccc2)C1.
What is the InChIKey of 3-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2,1-benzothiazole-7-carboxamide?
The InChIKey is FPSOETXAZHSWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6OS/c1-30-12-6-11-16-19(14-30)27-24(28-23(16)26-13-15-7-3-2-4-8-15)21-17-9-5-10-18(22(25)31)20(17)29-32-21/h2-5,7-10H,6,11-14H2,1H3,(H2,25,31)(H,26,27,28).
What are the key properties of 3-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2,1-benzothiazole-7-carboxamide?
3-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2,1-benzothiazole-7-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2,1-benzothiazole-7-carboxamide is sourced from PubChem (CID 118239597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).