3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-1,2-benzothiazole-7-carboxamide

C23H22N6OS — CID 118239758

IUPAC3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-1,2-benzothiazole-7-carboxamide
SMILESNC(=O)c1cccc2c(-c3nc4c(c(NCc5ccccc5)n3)NCCCC4)nsc12
InChIInChI=1S/C23H22N6OS/c24-21(30)16-10-6-9-15-18(29-31-20(15)16)23-27-17-11-4-5-12-25-19(17)22(28-23)26-13-14-7-2-1-3-8-14/h1-3,6-10,25H,4-5,11-13H2,(H2,24,30)(H,26,27,28)
InChIKeyFSBJZMMFCIICFB-UHFFFAOYSA-N
MW430.54 g/mol
LogP4.21
Rot. Bonds5

About 3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-1,2-benzothiazole-7-carboxamide

3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-1,2-benzothiazole-7-carboxamide (PubChem CID 118239758) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is 3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-1,2-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-1,2-benzothiazole-7-carboxamide
PubChem CID118239758
Molecular FormulaC23H22N6OS
Molecular Weight430.54 g/mol
Exact Mass430.16
IUPAC Name3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-1,2-benzothiazole-7-carboxamide
SMILESNC(=O)c1cccc2c(-c3nc4c(c(NCc5ccccc5)n3)NCCCC4)nsc12
InChIInChI=1S/C23H22N6OS/c24-21(30)16-10-6-9-15-18(29-31-20(15)16)23-27-17-11-4-5-12-25-19(17)22(28-23)26-13-14-7-2-1-3-8-14/h1-3,6-10,25H,4-5,11-13H2,(H2,24,30)(H,26,27,28)
InChIKeyFSBJZMMFCIICFB-UHFFFAOYSA-N
XLogP4.21
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide
CID 118239431
3-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide
CID 122685330
1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide
CID 118239773
3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide
CID 118239881
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide
CID 118240512
[3-[[[2-(7-carbamoyl-2-methyl-1-benzothiophen-3-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205685
3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
CID 122685323
3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118239553
3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 122685183
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)-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)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-1,2-benzothiazole-7-carboxamide?
The IUPAC name of 3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-1,2-benzothiazole-7-carboxamide (CID 118239758) is 3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-1,2-benzothiazole-7-carboxamide.
What is the SMILES notation for 3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-1,2-benzothiazole-7-carboxamide?
The canonical SMILES for 3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-1,2-benzothiazole-7-carboxamide is NC(=O)c1cccc2c(-c3nc4c(c(NCc5ccccc5)n3)NCCCC4)nsc12.
What is the InChIKey of 3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-1,2-benzothiazole-7-carboxamide?
The InChIKey is FSBJZMMFCIICFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS/c24-21(30)16-10-6-9-15-18(29-31-20(15)16)23-27-17-11-4-5-12-25-19(17)22(28-23)26-13-14-7-2-1-3-8-14/h1-3,6-10,25H,4-5,11-13H2,(H2,24,30)(H,26,27,28).
What are the key properties of 3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-1,2-benzothiazole-7-carboxamide?
3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-1,2-benzothiazole-7-carboxamide has a molecular weight of 430.54 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-1,2-benzothiazole-7-carboxamide is sourced from PubChem (CID 118239758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).