(5S)-9-(3-fluorophenyl)-6-methyl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one

C19H22FN3OS — CID 97373509

IUPAC(5S)-9-(3-fluorophenyl)-6-methyl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCN1CC(=O)N(c2cccc(F)c2)C[C@@]12CCN(Cc1ccsc1)C2
InChIInChI=1S/C19H22FN3OS/c1-21-11-18(24)23(17-4-2-3-16(20)9-17)14-19(21)6-7-22(13-19)10-15-5-8-25-12-15/h2-5,8-9,12H,6-7,10-11,13-14H2,1H3/t19-/m0/s1
InChIKeyGLCPWVUREMQSRS-IBGZPJMESA-N
MW359.47 g/mol
LogP2.81
Rot. Bonds3

About (5S)-9-(3-fluorophenyl)-6-methyl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one

(5S)-9-(3-fluorophenyl)-6-methyl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one (PubChem CID 97373509) has the molecular formula C19H22FN3OS and a molecular weight of 359.47 g/mol. Its IUPAC name is (5S)-9-(3-fluorophenyl)-6-methyl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name(5S)-9-(3-fluorophenyl)-6-methyl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
PubChem CID97373509
Molecular FormulaC19H22FN3OS
Molecular Weight359.47 g/mol
Exact Mass359.15
IUPAC Name(5S)-9-(3-fluorophenyl)-6-methyl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCN1CC(=O)N(c2cccc(F)c2)C[C@@]12CCN(Cc1ccsc1)C2
InChIInChI=1S/C19H22FN3OS/c1-21-11-18(24)23(17-4-2-3-16(20)9-17)14-19(21)6-7-22(13-19)10-15-5-8-25-12-15/h2-5,8-9,12H,6-7,10-11,13-14H2,1H3/t19-/m0/s1
InChIKeyGLCPWVUREMQSRS-IBGZPJMESA-N
XLogP2.81
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-9-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl]-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373517
(5R)-9-(3-fluorophenyl)-2-(furan-3-ylmethyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373508
(5S)-6-methyl-9-pyridin-3-yl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373571
(5R)-2-(cyclopropylmethyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373562
6-methyl-9-pyridin-3-yl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 171697295
2-benzylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131647756
6-methyl-2-(pyridin-3-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 171695241
9-(3-fluorophenyl)-2-(furan-2-carbonyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131657226
2-butylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131642895
6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 155841748
(5R)-9-(3-fluorophenyl)-6-methyl-2-(naphthalene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373560
6-methyl-2-(pyridin-2-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 171685957

Frequently Asked Questions

What is the IUPAC name of (5S)-9-(3-fluorophenyl)-6-methyl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one?
The IUPAC name of (5S)-9-(3-fluorophenyl)-6-methyl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one (CID 97373509) is (5S)-9-(3-fluorophenyl)-6-methyl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one.
What is the SMILES notation for (5S)-9-(3-fluorophenyl)-6-methyl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one?
The canonical SMILES for (5S)-9-(3-fluorophenyl)-6-methyl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one is CN1CC(=O)N(c2cccc(F)c2)C[C@@]12CCN(Cc1ccsc1)C2.
What is the InChIKey of (5S)-9-(3-fluorophenyl)-6-methyl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one?
The InChIKey is GLCPWVUREMQSRS-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22FN3OS/c1-21-11-18(24)23(17-4-2-3-16(20)9-17)14-19(21)6-7-22(13-19)10-15-5-8-25-12-15/h2-5,8-9,12H,6-7,10-11,13-14H2,1H3/t19-/m0/s1.
What are the key properties of (5S)-9-(3-fluorophenyl)-6-methyl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one?
(5S)-9-(3-fluorophenyl)-6-methyl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one has a molecular weight of 359.47 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-(3-fluorophenyl)-6-methyl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one is sourced from PubChem (CID 97373509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).