CID 176573487

C20H22F2N3OS- — CID 176573487

IUPAC—
SMILESFc1c(-c2ccccc2N2CCC(F)C2)[nH]c2ccccc12.[H]N=[S-](=O)CC
InChIInChI=1S/C18H16F2N2.C2H6NOS/c19-12-9-10-22(11-12)16-8-4-2-6-14(16)18-17(20)13-5-1-3-7-15(13)21-18;1-2-5(3)4/h1-8,12,21H,9-11H2;3H,2H2,1H3/q;-1
InChIKeyKERBRZIOCBHAQE-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.25
Rot. Bonds3

About CID 176573487

CID 176573487 (PubChem CID 176573487) has the molecular formula C20H22F2N3OS- and a molecular weight of 390.48 g/mol.

Molecular Properties

Compound NameCID 176573487
PubChem CID176573487
Molecular FormulaC20H22F2N3OS-
Molecular Weight390.48 g/mol
Exact Mass390.15
IUPAC Name—
SMILESFc1c(-c2ccccc2N2CCC(F)C2)[nH]c2ccccc12.[H]N=[S-](=O)CC
InChIInChI=1S/C18H16F2N2.C2H6NOS/c19-12-9-10-22(11-12)16-8-4-2-6-14(16)18-17(20)13-5-1-3-7-15(13)21-18;1-2-5(3)4/h1-8,12,21H,9-11H2;3H,2H2,1H3/q;-1
InChIKeyKERBRZIOCBHAQE-UHFFFAOYSA-N
XLogP5.25
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[2-(3-chloro-1H-indol-2-yl)-4-(methylsulfonimidoyl)phenyl]pyrrolidin-3-ol
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CID 134316893
(3R,4R)-1-(2-ethylphenyl)-3-fluoropiperidin-4-amine
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1-naphthalen-1-yl-3-propylpyrrolidine
CID 10376978
3-fluoro-2-phenyl-1H-indole
CID 141242496
1-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine
CID 90124088
3-ethyl-1-[4-ethylsulfinyl-2-(3-fluoro-6-methyl-1H-indol-2-yl)phenyl]azetidine-3-carbonitrile
CID 176573804
2,3-difluorobenzaldehyde;3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]benzaldehyde;(3S)-3-fluoropyrrolidine
CID 161329309
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-1H-indole-3-carboxamide
CID 167801766
N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 54792763
1-(2-amino-3-fluorophenyl)-N,N-diethylpyrrolidin-3-amine
CID 63168224
21-(4-methylphenyl)-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171356147

Frequently Asked Questions

What is the IUPAC name of CID 176573487?
The IUPAC name of CID 176573487 (CID 176573487) is not available.
What is the SMILES notation for CID 176573487?
The canonical SMILES for CID 176573487 is Fc1c(-c2ccccc2N2CCC(F)C2)[nH]c2ccccc12.[H]N=[S-](=O)CC.
What is the InChIKey of CID 176573487?
The InChIKey is KERBRZIOCBHAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2.C2H6NOS/c19-12-9-10-22(11-12)16-8-4-2-6-14(16)18-17(20)13-5-1-3-7-15(13)21-18;1-2-5(3)4/h1-8,12,21H,9-11H2;3H,2H2,1H3/q;-1.
What are the key properties of CID 176573487?
CID 176573487 has a molecular weight of 390.48 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176573487 is sourced from PubChem (CID 176573487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).