[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C21H25F6N5O5S — CID 118746738

IUPAC[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2c(n1)N(CCN(C)C)CCN(C(=O)c1cscn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.2C2HF3O2/c1-13-4-5-14-10-22(17(23)15-11-24-12-18-15)9-8-21(16(14)19-13)7-6-20(2)3;2*3-2(4,5)1(6)7/h4-5,11-12H,6-10H2,1-3H3;2*(H,6,7)
InChIKeyNSAGXXUCLKRCDK-UHFFFAOYSA-N
MW573.52 g/mol
LogP3.14
Rot. Bonds4

About [1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746738) has the molecular formula C21H25F6N5O5S and a molecular weight of 573.52 g/mol. Its IUPAC name is [1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746738
Molecular FormulaC21H25F6N5O5S
Molecular Weight573.52 g/mol
Exact Mass573.15
IUPAC Name[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2c(n1)N(CCN(C)C)CCN(C(=O)c1cscn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.2C2HF3O2/c1-13-4-5-14-10-22(17(23)15-11-24-12-18-15)9-8-21(16(14)19-13)7-6-20(2)3;2*3-2(4,5)1(6)7/h4-5,11-12H,6-10H2,1-3H3;2*(H,6,7)
InChIKeyNSAGXXUCLKRCDK-UHFFFAOYSA-N
XLogP3.14
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 118746738) is [1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) is Cc1ccc2c(n1)N(CCN(C)C)CCN(C(=O)c1cscn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NSAGXXUCLKRCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.2C2HF3O2/c1-13-4-5-14-10-22(17(23)15-11-24-12-18-15)9-8-21(16(14)19-13)7-6-20(2)3;2*3-2(4,5)1(6)7/h4-5,11-12H,6-10H2,1-3H3;2*(H,6,7).
What are the key properties of [1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.52 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).