CID 87277658

C31H36ClN3O4SSi — CID 87277658

IUPAC—
SMILESCC(C)(C)[Si]C1(C)CCN([C@@H](c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)s2)c2ccccc2Cl)C1(C)O
InChIInChI=1S/C31H36ClN3O4SSi/c1-28(2,3)41-29(4)14-15-35(30(29,5)37)25(20-8-6-7-9-21(20)32)24-17-33-27(40-24)34-26(36)31(12-13-31)19-10-11-22-23(16-19)39-18-38-22/h6-11,16-17,25,37H,12-15,18H2,1-5H3,(H,33,34,36)/t25-,29?,30?/m1/s1
InChIKeyGZEBARLENMEZPC-WDEPAJCISA-N
MW610.25 g/mol
LogP6.80
Rot. Bonds7

About CID 87277658

CID 87277658 (PubChem CID 87277658) has the molecular formula C31H36ClN3O4SSi and a molecular weight of 610.25 g/mol.

Molecular Properties

Compound NameCID 87277658
PubChem CID87277658
Molecular FormulaC31H36ClN3O4SSi
Molecular Weight610.25 g/mol
Exact Mass609.19
IUPAC Name—
SMILESCC(C)(C)[Si]C1(C)CCN([C@@H](c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)s2)c2ccccc2Cl)C1(C)O
InChIInChI=1S/C31H36ClN3O4SSi/c1-28(2,3)41-29(4)14-15-35(30(29,5)37)25(20-8-6-7-9-21(20)32)24-17-33-27(40-24)34-26(36)31(12-13-31)19-10-11-22-23(16-19)39-18-38-22/h6-11,16-17,25,37H,12-15,18H2,1-5H3,(H,33,34,36)/t25-,29?,30?/m1/s1
InChIKeyGZEBARLENMEZPC-WDEPAJCISA-N
XLogP6.80
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.25
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-piperidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609789
1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609945
1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(2R)-2-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 86621212
1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(dimethylamino)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609794
N-[5-[(1S,4S)-6-amino-1-(2-chlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 129260316
1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(3,3-dimethylbutylamino)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58554295
1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-chlorophenyl)-2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609961
1-(1,3-benzodioxol-5-yl)-N-[5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58554370
N-[5-[(R)-amino-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 58048589
1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[2-(dimethylamino)ethoxy]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609762
1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58554430
1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58554278

Frequently Asked Questions

What is the IUPAC name of CID 87277658?
The IUPAC name of CID 87277658 (CID 87277658) is not available.
What is the SMILES notation for CID 87277658?
The canonical SMILES for CID 87277658 is CC(C)(C)[Si]C1(C)CCN([C@@H](c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)s2)c2ccccc2Cl)C1(C)O.
What is the InChIKey of CID 87277658?
The InChIKey is GZEBARLENMEZPC-WDEPAJCISA-N. The full InChI is InChI=1S/C31H36ClN3O4SSi/c1-28(2,3)41-29(4)14-15-35(30(29,5)37)25(20-8-6-7-9-21(20)32)24-17-33-27(40-24)34-26(36)31(12-13-31)19-10-11-22-23(16-19)39-18-38-22/h6-11,16-17,25,37H,12-15,18H2,1-5H3,(H,33,34,36)/t25-,29?,30?/m1/s1.
What are the key properties of CID 87277658?
CID 87277658 has a molecular weight of 610.25 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87277658 is sourced from PubChem (CID 87277658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).