1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H30F6N2O4S — CID 155845145

IUPAC1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC3(CCCN3CC3CC3)CC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2S.2C2HF3O2/c1-15-3-6-17(21-15)14-19-11-8-18(9-12-19)7-2-10-20(18)13-16-4-5-16;2*3-2(4,5)1(6)7/h3,6,16H,2,4-5,7-14H2,1H3;2*(H,6,7)
InChIKeyKBDDDUJBVNJBBJ-UHFFFAOYSA-N
MW532.55 g/mol
LogP5.16
Rot. Bonds4

About 1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155845145) has the molecular formula C22H30F6N2O4S and a molecular weight of 532.55 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155845145
Molecular FormulaC22H30F6N2O4S
Molecular Weight532.55 g/mol
Exact Mass532.18
IUPAC Name1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC3(CCCN3CC3CC3)CC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2S.2C2HF3O2/c1-15-3-6-17(21-15)14-19-11-8-18(9-12-19)7-2-10-20(18)13-16-4-5-16;2*3-2(4,5)1(6)7/h3,6,16H,2,4-5,7-14H2,1H3;2*(H,6,7)
InChIKeyKBDDDUJBVNJBBJ-UHFFFAOYSA-N
XLogP5.16
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.55
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155834773
(4aR,7aR)-4-(cyclopropylmethyl)-6-[(5-methylthiophen-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 155824593
2-ethyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155834850
N-[9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155828979
4-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 155837349
9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155833804
4-(cyclopropylmethyl)-5-methyl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131653812
2-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155829044
1-(cyclohexylmethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155866022
1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane
CID 97372630
1-(cyclopropylmethyl)-9-(thiophen-3-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155835236
8-[(3-methoxyphenyl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155849573

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155845145) is 1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCC3(CCCN3CC3CC3)CC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KBDDDUJBVNJBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S.2C2HF3O2/c1-15-3-6-17(21-15)14-19-11-8-18(9-12-19)7-2-10-20(18)13-16-4-5-16;2*3-2(4,5)1(6)7/h3,6,16H,2,4-5,7-14H2,1H3;2*(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.55 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155845145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).