2-phenyl-5-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-thiazole-4-carboxamide

C27H23N5OS2 — CID 46245134

IUPAC2-phenyl-5-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2cccnc2s1)c1nc(-c2ccccc2)sc1CN1CCCC1
InChIInChI=1S/C27H23N5OS2/c33-24(29-20-12-5-4-11-19(20)26-30-21-13-8-14-28-27(21)35-26)23-22(17-32-15-6-7-16-32)34-25(31-23)18-9-2-1-3-10-18/h1-5,8-14H,6-7,15-17H2,(H,29,33)
InChIKeySKVRKYVALOTAHU-UHFFFAOYSA-N
MW497.65 g/mol
LogP6.33
Rot. Bonds6

About 2-phenyl-5-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-thiazole-4-carboxamide

2-phenyl-5-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 46245134) has the molecular formula C27H23N5OS2 and a molecular weight of 497.65 g/mol. Its IUPAC name is 2-phenyl-5-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-phenyl-5-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID46245134
Molecular FormulaC27H23N5OS2
Molecular Weight497.65 g/mol
Exact Mass497.13
IUPAC Name2-phenyl-5-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2cccnc2s1)c1nc(-c2ccccc2)sc1CN1CCCC1
InChIInChI=1S/C27H23N5OS2/c33-24(29-20-12-5-4-11-19(20)26-30-21-13-8-14-28-27(21)35-26)23-22(17-32-15-6-7-16-32)34-25(31-23)18-9-2-1-3-10-18/h1-5,8-14H,6-7,15-17H2,(H,29,33)
InChIKeySKVRKYVALOTAHU-UHFFFAOYSA-N
XLogP6.33
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.65
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-phenyl-5-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-thiazole-4-carboxamide (CID 46245134) is 2-phenyl-5-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-phenyl-5-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-phenyl-5-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1-c1nc2cccnc2s1)c1nc(-c2ccccc2)sc1CN1CCCC1.
What is the InChIKey of 2-phenyl-5-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is SKVRKYVALOTAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5OS2/c33-24(29-20-12-5-4-11-19(20)26-30-21-13-8-14-28-27(21)35-26)23-22(17-32-15-6-7-16-32)34-25(31-23)18-9-2-1-3-10-18/h1-5,8-14H,6-7,15-17H2,(H,29,33).
What are the key properties of 2-phenyl-5-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-thiazole-4-carboxamide?
2-phenyl-5-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 497.65 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46245134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).