CID 134805871

C20H30N2O3S — CID 134805871

IUPAC—
SMILESCc1cccc(CN2C[C@@H]3[C@H](C2)N(CC(C)C)C(=O)C(C)(C)[S+]3(=O)[O-])c1
InChIInChI=1S/C20H30N2O3S/c1-14(2)10-22-17-12-21(11-16-8-6-7-15(3)9-16)13-18(17)26(24,25)20(4,5)19(22)23/h6-9,14,17-18H,10-13H2,1-5H3/t17-,18+/m0/s1
InChIKeyHIOBCYBAUSNANZ-ZWKOTPCHSA-N
MW378.54 g/mol
LogP2.45
Rot. Bonds4

About CID 134805871

CID 134805871 (PubChem CID 134805871) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol.

Molecular Properties

Compound NameCID 134805871
PubChem CID134805871
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name—
SMILESCc1cccc(CN2C[C@@H]3[C@H](C2)N(CC(C)C)C(=O)C(C)(C)[S+]3(=O)[O-])c1
InChIInChI=1S/C20H30N2O3S/c1-14(2)10-22-17-12-21(11-16-8-6-7-15(3)9-16)13-18(17)26(24,25)20(4,5)19(22)23/h6-9,14,17-18H,10-13H2,1-5H3/t17-,18+/m0/s1
InChIKeyHIOBCYBAUSNANZ-ZWKOTPCHSA-N
XLogP2.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3H-Thiazolo(3,4-a)pyrazine-5,8-dione, tetrahydro-7-(phenylmethyl)-
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[(4aS,7aR)-1-[(3,5-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 70715561
(4aR*,7aS*)-1-(cyclopropylmethyl)-4-(4-fluoro-3-methylbenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
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(4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(4-fluorobenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
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(4aS*,7aR*)-4-benzyl-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 70719161
2-[(4aS*,7aR*)-4-benzyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-ethyl-N-methyl-2-oxoethanamine
CID 70719696
(4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70723530
[(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 70727103
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CID 70743708

Frequently Asked Questions

What is the IUPAC name of CID 134805871?
The IUPAC name of CID 134805871 (CID 134805871) is not available.
What is the SMILES notation for CID 134805871?
The canonical SMILES for CID 134805871 is Cc1cccc(CN2C[C@@H]3[C@H](C2)N(CC(C)C)C(=O)C(C)(C)[S+]3(=O)[O-])c1.
What is the InChIKey of CID 134805871?
The InChIKey is HIOBCYBAUSNANZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-14(2)10-22-17-12-21(11-16-8-6-7-15(3)9-16)13-18(17)26(24,25)20(4,5)19(22)23/h6-9,14,17-18H,10-13H2,1-5H3/t17-,18+/m0/s1.
What are the key properties of CID 134805871?
CID 134805871 has a molecular weight of 378.54 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134805871 is sourced from PubChem (CID 134805871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).