N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]oxane-4-carboxamide

C28H25N5O2S — CID 57405537

IUPACN-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]oxane-4-carboxamide
SMILESCc1nc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc6[nH]ccc6c5)cc4)CCOCC3)nc2)cs1
InChIInChI=1S/C28H25N5O2S/c1-18-32-24(17-36-18)21-4-7-25(30-15-21)33-27(34)28(9-12-35-13-10-28)23-5-2-19(3-6-23)22-14-20-8-11-29-26(20)31-16-22/h2-8,11,14-17H,9-10,12-13H2,1H3,(H,29,31)(H,30,33,34)
InChIKeyWCRBVHVIRPHDCU-UHFFFAOYSA-N
MW495.61 g/mol
LogP5.74
Rot. Bonds5

About N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]oxane-4-carboxamide

N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]oxane-4-carboxamide (PubChem CID 57405537) has the molecular formula C28H25N5O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]oxane-4-carboxamide
PubChem CID57405537
Molecular FormulaC28H25N5O2S
Molecular Weight495.61 g/mol
Exact Mass495.17
IUPAC NameN-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]oxane-4-carboxamide
SMILESCc1nc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc6[nH]ccc6c5)cc4)CCOCC3)nc2)cs1
InChIInChI=1S/C28H25N5O2S/c1-18-32-24(17-36-18)21-4-7-25(30-15-21)33-27(34)28(9-12-35-13-10-28)23-5-2-19(3-6-23)22-14-20-8-11-29-26(20)31-16-22/h2-8,11,14-17H,9-10,12-13H2,1H3,(H,29,31)(H,30,33,34)
InChIKeyWCRBVHVIRPHDCU-UHFFFAOYSA-N
XLogP5.74
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]oxane-4-carboxamide?
The IUPAC name of N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]oxane-4-carboxamide (CID 57405537) is N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]oxane-4-carboxamide?
The canonical SMILES for N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]oxane-4-carboxamide is Cc1nc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc6[nH]ccc6c5)cc4)CCOCC3)nc2)cs1.
What is the InChIKey of N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]oxane-4-carboxamide?
The InChIKey is WCRBVHVIRPHDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2S/c1-18-32-24(17-36-18)21-4-7-25(30-15-21)33-27(34)28(9-12-35-13-10-28)23-5-2-19(3-6-23)22-14-20-8-11-29-26(20)31-16-22/h2-8,11,14-17H,9-10,12-13H2,1H3,(H,29,31)(H,30,33,34).
What are the key properties of N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]oxane-4-carboxamide?
N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]oxane-4-carboxamide has a molecular weight of 495.61 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 57405537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).