2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C22H26F6N4O5S — CID 118745689

IUPAC2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2c(n1)N(Cc1csc(C)n1)CCN(C1CCOC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.2C2HF3O2/c1-13-3-4-15-9-21(17-5-8-23-11-17)6-7-22(18(15)19-13)10-16-12-24-14(2)20-16;2*3-2(4,5)1(6)7/h3-4,12,17H,5-11H2,1-2H3;2*(H,6,7)
InChIKeyKKRKHDZZNLMUGD-UHFFFAOYSA-N
MW572.53 g/mol
LogP4.03
Rot. Bonds3

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

2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745689) has the molecular formula C22H26F6N4O5S and a molecular weight of 572.53 g/mol. Its IUPAC name is 2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745689
Molecular FormulaC22H26F6N4O5S
Molecular Weight572.53 g/mol
Exact Mass572.15
IUPAC Name2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2c(n1)N(Cc1csc(C)n1)CCN(C1CCOC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.2C2HF3O2/c1-13-3-4-15-9-21(17-5-8-23-11-17)6-7-22(18(15)19-13)10-16-12-24-14(2)20-16;2*3-2(4,5)1(6)7/h3-4,12,17H,5-11H2,1-2H3;2*(H,6,7)
InChIKeyKKRKHDZZNLMUGD-UHFFFAOYSA-N
XLogP4.03
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole
CID 118745690
2-methyl-4-[[4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole
CID 118747009
2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole
CID 118747013
10-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746211
[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
2-methyl-4-[[4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 118747008
2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 118747012
N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 118747052
(5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 127022308
(5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 127023928
Propan-2-yl 2-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetate
CID 47079185
4-[[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155825944

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 118745689) is 2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cc1ccc2c(n1)N(Cc1csc(C)n1)CCN(C1CCOC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KKRKHDZZNLMUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.2C2HF3O2/c1-13-3-4-15-9-21(17-5-8-23-11-17)6-7-22(18(15)19-13)10-16-12-24-14(2)20-16;2*3-2(4,5)1(6)7/h3-4,12,17H,5-11H2,1-2H3;2*(H,6,7).
What are the key properties of 2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.53 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).