N-methyl-N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)

C21H28F6N4O4S — CID 155839192

IUPACN-methyl-N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N(C)Cc1cnc2n1CCN(Cc1ccsc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4S.2C2HF3O2/c1-14(2)19(3)12-16-10-18-17-4-6-20(7-8-21(16)17)11-15-5-9-22-13-15;2*3-2(4,5)1(6)7/h5,9-10,13-14H,4,6-8,11-12H2,1-3H3;2*(H,6,7)
InChIKeyPVXRWPCDPKWPAB-UHFFFAOYSA-N
MW546.53 g/mol
LogP4.11
Rot. Bonds5

About N-methyl-N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)

N-methyl-N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839192) has the molecular formula C21H28F6N4O4S and a molecular weight of 546.53 g/mol. Its IUPAC name is N-methyl-N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methyl-N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155839192
Molecular FormulaC21H28F6N4O4S
Molecular Weight546.53 g/mol
Exact Mass546.17
IUPAC NameN-methyl-N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N(C)Cc1cnc2n1CCN(Cc1ccsc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4S.2C2HF3O2/c1-14(2)19(3)12-16-10-18-17-4-6-20(7-8-21(16)17)11-15-5-9-22-13-15;2*3-2(4,5)1(6)7/h5,9-10,13-14H,4,6-8,11-12H2,1-3H3;2*(H,6,7)
InChIKeyPVXRWPCDPKWPAB-UHFFFAOYSA-N
XLogP4.11
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-methyl-N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-methyl-N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155839192) is N-methyl-N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-methyl-N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methyl-N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) is CC(C)N(C)Cc1cnc2n1CCN(Cc1ccsc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PVXRWPCDPKWPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4S.2C2HF3O2/c1-14(2)19(3)12-16-10-18-17-4-6-20(7-8-21(16)17)11-15-5-9-22-13-15;2*3-2(4,5)1(6)7/h5,9-10,13-14H,4,6-8,11-12H2,1-3H3;2*(H,6,7).
What are the key properties of N-methyl-N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-methyl-N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.53 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).