CID 146612771

C27H29F2N2O5S2- — CID 146612771

IUPAC—
SMILESCCCc1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(CCC)c1CC(=O)/N=[S-](=O)/c1ncc(C(C)(C)O)s1
InChIInChI=1S/C27H29F2N2O5S2/c1-5-7-17-11-19(16-9-10-21-22(13-16)36-27(28,29)35-21)12-18(8-6-2)20(17)14-24(32)31-38(34)25-30-15-23(37-25)26(3,4)33/h9-13,15,33H,5-8,14H2,1-4H3/q-1
InChIKeyBBEFBAMLUHFEIY-UHFFFAOYSA-N
MW563.67 g/mol
LogP6.54
Rot. Bonds9

About CID 146612771

CID 146612771 (PubChem CID 146612771) has the molecular formula C27H29F2N2O5S2- and a molecular weight of 563.67 g/mol.

Molecular Properties

Compound NameCID 146612771
PubChem CID146612771
Molecular FormulaC27H29F2N2O5S2-
Molecular Weight563.67 g/mol
Exact Mass563.15
IUPAC Name—
SMILESCCCc1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(CCC)c1CC(=O)/N=[S-](=O)/c1ncc(C(C)(C)O)s1
InChIInChI=1S/C27H29F2N2O5S2/c1-5-7-17-11-19(16-9-10-21-22(13-16)36-27(28,29)35-21)12-18(8-6-2)20(17)14-24(32)31-38(34)25-30-15-23(37-25)26(3,4)33/h9-13,15,33H,5-8,14H2,1-4H3/q-1
InChIKeyBBEFBAMLUHFEIY-UHFFFAOYSA-N
XLogP6.54
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.67
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-lambda6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 137459086
N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-lambda6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dipropylphenyl]acetamide
CID 137459276
2-[2,6-di(propan-2-yl)-4-(trifluoromethoxy)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide
CID 138574783
2-(2-Aminosulfanyl-1,3-thiazol-5-yl)propan-2-ol;2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 142522500
[N-[2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid
CID 146570556
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-lambda6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dipropylphenyl]acetamide
CID 146613810
2-[2,6-Di(propan-2-yl)-4-(trifluoromethoxy)phenyl]acetaldehyde;5-(2-hydroxypropan-2-yl)-1,3-thiazole-2-sulfinamide
CID 153571552
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-lambda6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 159080439
N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-lambda6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide
CID 159393020
2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide
CID 166008137
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-lambda6-sulfanylidene]-2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetamide
CID 167358948
2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide;methane
CID 167633517

Frequently Asked Questions

What is the IUPAC name of CID 146612771?
The IUPAC name of CID 146612771 (CID 146612771) is not available.
What is the SMILES notation for CID 146612771?
The canonical SMILES for CID 146612771 is CCCc1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(CCC)c1CC(=O)/N=[S-](=O)/c1ncc(C(C)(C)O)s1.
What is the InChIKey of CID 146612771?
The InChIKey is BBEFBAMLUHFEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N2O5S2/c1-5-7-17-11-19(16-9-10-21-22(13-16)36-27(28,29)35-21)12-18(8-6-2)20(17)14-24(32)31-38(34)25-30-15-23(37-25)26(3,4)33/h9-13,15,33H,5-8,14H2,1-4H3/q-1.
What are the key properties of CID 146612771?
CID 146612771 has a molecular weight of 563.67 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146612771 is sourced from PubChem (CID 146612771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).