1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)

C23H28F6N4O5S2 — CID 155858261

IUPAC1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCN(C)C3(CCN(Cc4cccs4)CC3)C2=O)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4OS2.2C2HF3O2/c1-15-20-16(14-26-15)12-23-10-9-21(2)19(18(23)24)5-7-22(8-6-19)13-17-4-3-11-25-17;2*3-2(4,5)1(6)7/h3-4,11,14H,5-10,12-13H2,1-2H3;2*(H,6,7)
InChIKeyBKLUCEWQEWFEQN-UHFFFAOYSA-N
MW618.62 g/mol
LogP4.09
Rot. Bonds4

About 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)

1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155858261) has the molecular formula C23H28F6N4O5S2 and a molecular weight of 618.62 g/mol. Its IUPAC name is 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155858261
Molecular FormulaC23H28F6N4O5S2
Molecular Weight618.62 g/mol
Exact Mass618.14
IUPAC Name1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCN(C)C3(CCN(Cc4cccs4)CC3)C2=O)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4OS2.2C2HF3O2/c1-15-20-16(14-26-15)12-23-10-9-21(2)19(18(23)24)5-7-22(8-6-19)13-17-4-3-11-25-17;2*3-2(4,5)1(6)7/h3-4,11,14H,5-10,12-13H2,1-2H3;2*(H,6,7)
InChIKeyBKLUCEWQEWFEQN-UHFFFAOYSA-N
XLogP4.09
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.62
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (CID 155858261) is 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCN(C)C3(CCN(Cc4cccs4)CC3)C2=O)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BKLUCEWQEWFEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS2.2C2HF3O2/c1-15-20-16(14-26-15)12-23-10-9-21(2)19(18(23)24)5-7-22(8-6-19)13-17-4-3-11-25-17;2*3-2(4,5)1(6)7/h3-4,11,14H,5-10,12-13H2,1-2H3;2*(H,6,7).
What are the key properties of 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 618.62 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155858261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).