CID 154667701

C27H37BFN4O3S — CID 154667701

IUPAC—
SMILESCCCCC(C)C.C[B]n1ccc(C(=O)NC(COC)C(=O)Nc2nc(-c3cc(C)cc(F)c3)cs2)c1
InChIInChI=1S/C20H21BFN4O3S.C7H16/c1-12-6-14(8-15(22)7-12)17-11-30-20(24-17)25-19(28)16(10-29-3)23-18(27)13-4-5-26(9-13)21-2;1-4-5-6-7(2)3/h4-9,11,16H,10H2,1-3H3,(H,23,27)(H,24,25,28);7H,4-6H2,1-3H3
InChIKeySOPNKDMIIYPUIF-UHFFFAOYSA-N
MW527.50 g/mol
LogP5.79
Rot. Bonds11

About CID 154667701

CID 154667701 (PubChem CID 154667701) has the molecular formula C27H37BFN4O3S and a molecular weight of 527.50 g/mol.

Molecular Properties

Compound NameCID 154667701
PubChem CID154667701
Molecular FormulaC27H37BFN4O3S
Molecular Weight527.50 g/mol
Exact Mass527.27
IUPAC Name—
SMILESCCCCC(C)C.C[B]n1ccc(C(=O)NC(COC)C(=O)Nc2nc(-c3cc(C)cc(F)c3)cs2)c1
InChIInChI=1S/C20H21BFN4O3S.C7H16/c1-12-6-14(8-15(22)7-12)17-11-30-20(24-17)25-19(28)16(10-29-3)23-18(27)13-4-5-26(9-13)21-2;1-4-5-6-7(2)3/h4-9,11,16H,10H2,1-3H3,(H,23,27)(H,24,25,28);7H,4-6H2,1-3H3
InChIKeySOPNKDMIIYPUIF-UHFFFAOYSA-N
XLogP5.79
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.50
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 154667820
CID 154667820
CID 154669490
CID 154669490
CID 154669441
CID 154669441
CID 154668096
CID 154668096
CID 154669632
CID 154669632
1-tert-butyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;methoxymethane;2-methylhexane;propane
CID 154667601
CID 154668415
CID 154668415
N-[(2S)-1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
CID 154667863
[3-[[3-methoxy-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamoyl]pyrrol-1-yl]-methyl-oxoazanium
CID 154668536
N-[(2R)-3-methoxy-1-[[4-[3-(2-methoxy-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-methylsulfinylpyrrole-3-carboxamide
CID 154667674
1-methyl-N-[4-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]pyrrole-3-carboxamide
CID 155036882
ethane;6-(methoxymethyl)-3-methylnonane;1-methyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
CID 154669231

Frequently Asked Questions

What is the IUPAC name of CID 154667701?
The IUPAC name of CID 154667701 (CID 154667701) is not available.
What is the SMILES notation for CID 154667701?
The canonical SMILES for CID 154667701 is CCCCC(C)C.C[B]n1ccc(C(=O)NC(COC)C(=O)Nc2nc(-c3cc(C)cc(F)c3)cs2)c1.
What is the InChIKey of CID 154667701?
The InChIKey is SOPNKDMIIYPUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BFN4O3S.C7H16/c1-12-6-14(8-15(22)7-12)17-11-30-20(24-17)25-19(28)16(10-29-3)23-18(27)13-4-5-26(9-13)21-2;1-4-5-6-7(2)3/h4-9,11,16H,10H2,1-3H3,(H,23,27)(H,24,25,28);7H,4-6H2,1-3H3.
What are the key properties of CID 154667701?
CID 154667701 has a molecular weight of 527.50 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154667701 is sourced from PubChem (CID 154667701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).