1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanone

C18H24N4OS — CID 95347682

IUPAC1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanone
SMILESCc1cnn(CCNCC(=O)N2CC[C@@H](C)Sc3ccccc32)c1
InChIInChI=1S/C18H24N4OS/c1-14-11-20-21(13-14)10-8-19-12-18(23)22-9-7-15(2)24-17-6-4-3-5-16(17)22/h3-6,11,13,15,19H,7-10,12H2,1-2H3/t15-/m1/s1
InChIKeyCYVPGALISZHDMZ-OAHLLOKOSA-N
MW344.48 g/mol
LogP2.70
Rot. Bonds5

About 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanone

1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanone (PubChem CID 95347682) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanone
PubChem CID95347682
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanone
SMILESCc1cnn(CCNCC(=O)N2CC[C@@H](C)Sc3ccccc32)c1
InChIInChI=1S/C18H24N4OS/c1-14-11-20-21(13-14)10-8-19-12-18(23)22-9-7-15(2)24-17-6-4-3-5-16(17)22/h3-6,11,13,15,19H,7-10,12H2,1-2H3/t15-/m1/s1
InChIKeyCYVPGALISZHDMZ-OAHLLOKOSA-N
XLogP2.70
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanone?
The IUPAC name of 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanone (CID 95347682) is 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanone.
What is the SMILES notation for 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanone?
The canonical SMILES for 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanone is Cc1cnn(CCNCC(=O)N2CC[C@@H](C)Sc3ccccc32)c1.
What is the InChIKey of 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanone?
The InChIKey is CYVPGALISZHDMZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-14-11-20-21(13-14)10-8-19-12-18(23)22-9-7-15(2)24-17-6-4-3-5-16(17)22/h3-6,11,13,15,19H,7-10,12H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanone?
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanone has a molecular weight of 344.48 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanone is sourced from PubChem (CID 95347682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).