N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-thiazole-2-carboxamide

C31H29FN4O2S — CID 176598881

IUPACN-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-thiazole-2-carboxamide
SMILESCN1CCC(c2ccc(-c3cnc(C(=O)N[C@@H](c4cc5ccccc5[nH]4)c4cc(F)ccc4O)s3)cc2)CC1
InChIInChI=1S/C31H29FN4O2S/c1-36-14-12-20(13-15-36)19-6-8-21(9-7-19)28-18-33-31(39-28)30(38)35-29(24-17-23(32)10-11-27(24)37)26-16-22-4-2-3-5-25(22)34-26/h2-11,16-18,20,29,34,37H,12-15H2,1H3,(H,35,38)/t29-/m1/s1
InChIKeyVHVCHYTVTVBMHA-GDLZYMKVSA-N
MW540.66 g/mol
LogP6.46
Rot. Bonds6

About N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-thiazole-2-carboxamide

N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-thiazole-2-carboxamide (PubChem CID 176598881) has the molecular formula C31H29FN4O2S and a molecular weight of 540.66 g/mol. Its IUPAC name is N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-thiazole-2-carboxamide
PubChem CID176598881
Molecular FormulaC31H29FN4O2S
Molecular Weight540.66 g/mol
Exact Mass540.20
IUPAC NameN-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-thiazole-2-carboxamide
SMILESCN1CCC(c2ccc(-c3cnc(C(=O)N[C@@H](c4cc5ccccc5[nH]4)c4cc(F)ccc4O)s3)cc2)CC1
InChIInChI=1S/C31H29FN4O2S/c1-36-14-12-20(13-15-36)19-6-8-21(9-7-19)28-18-33-31(39-28)30(38)35-29(24-17-23(32)10-11-27(24)37)26-16-22-4-2-3-5-25(22)34-26/h2-11,16-18,20,29,34,37H,12-15H2,1H3,(H,35,38)/t29-/m1/s1
InChIKeyVHVCHYTVTVBMHA-GDLZYMKVSA-N
XLogP6.46
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-thiazole-2-carboxamide (CID 176598881) is N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-thiazole-2-carboxamide is CN1CCC(c2ccc(-c3cnc(C(=O)N[C@@H](c4cc5ccccc5[nH]4)c4cc(F)ccc4O)s3)cc2)CC1.
What is the InChIKey of N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is VHVCHYTVTVBMHA-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H29FN4O2S/c1-36-14-12-20(13-15-36)19-6-8-21(9-7-19)28-18-33-31(39-28)30(38)35-29(24-17-23(32)10-11-27(24)37)26-16-22-4-2-3-5-25(22)34-26/h2-11,16-18,20,29,34,37H,12-15H2,1H3,(H,35,38)/t29-/m1/s1.
What are the key properties of N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-thiazole-2-carboxamide?
N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 540.66 g/mol, XLogP of 6.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 176598881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).