2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide

C21H24N4O3S — CID 71255813

IUPAC2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(NCC(N)=O)c2c1
InChIInChI=1S/C21H24N4O3S/c1-14-6-7-17-16(10-14)18(23-12-20(22)26)11-21(24-17)25-8-9-29(27,28)19-5-3-2-4-15(19)13-25/h2-7,10-11,27-28H,8-9,12-13H2,1H3,(H2,22,26)(H,23,24)
InChIKeyJBNQSUDYYJJUGP-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.57
Rot. Bonds4

About 2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide

2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide (PubChem CID 71255813) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide.

Molecular Properties

Compound Name2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide
PubChem CID71255813
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(NCC(N)=O)c2c1
InChIInChI=1S/C21H24N4O3S/c1-14-6-7-17-16(10-14)18(23-12-20(22)26)11-21(24-17)25-8-9-29(27,28)19-5-3-2-4-15(19)13-25/h2-7,10-11,27-28H,8-9,12-13H2,1H3,(H2,22,26)(H,23,24)
InChIKeyJBNQSUDYYJJUGP-UHFFFAOYSA-N
XLogP3.57
TPSA111.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide?
The IUPAC name of 2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide (CID 71255813) is 2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide.
What is the SMILES notation for 2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide?
The canonical SMILES for 2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide is Cc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(NCC(N)=O)c2c1.
What is the InChIKey of 2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide?
The InChIKey is JBNQSUDYYJJUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-14-6-7-17-16(10-14)18(23-12-20(22)26)11-21(24-17)25-8-9-29(27,28)19-5-3-2-4-15(19)13-25/h2-7,10-11,27-28H,8-9,12-13H2,1H3,(H2,22,26)(H,23,24).
What are the key properties of 2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide?
2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide has a molecular weight of 412.52 g/mol, XLogP of 3.57, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide is sourced from PubChem (CID 71255813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).