1-methyl-N-(oxan-4-ylmethyl)-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide

C25H26N4O2S — CID 151036316

IUPAC1-methyl-N-(oxan-4-ylmethyl)-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCn1ccc2c(Cc3ccc(-c4cscn4)cc3)cc(C(=O)NCC3CCOCC3)nc21
InChIInChI=1S/C25H26N4O2S/c1-29-9-6-21-20(12-17-2-4-19(5-3-17)23-15-32-16-27-23)13-22(28-24(21)29)25(30)26-14-18-7-10-31-11-8-18/h2-6,9,13,15-16,18H,7-8,10-12,14H2,1H3,(H,26,30)
InChIKeyMBDDCQVASYXBEZ-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.44
Rot. Bonds6

About 1-methyl-N-(oxan-4-ylmethyl)-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide

1-methyl-N-(oxan-4-ylmethyl)-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 151036316) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 1-methyl-N-(oxan-4-ylmethyl)-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(oxan-4-ylmethyl)-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID151036316
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name1-methyl-N-(oxan-4-ylmethyl)-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCn1ccc2c(Cc3ccc(-c4cscn4)cc3)cc(C(=O)NCC3CCOCC3)nc21
InChIInChI=1S/C25H26N4O2S/c1-29-9-6-21-20(12-17-2-4-19(5-3-17)23-15-32-16-27-23)13-22(28-24(21)29)25(30)26-14-18-7-10-31-11-8-18/h2-6,9,13,15-16,18H,7-8,10-12,14H2,1H3,(H,26,30)
InChIKeyMBDDCQVASYXBEZ-UHFFFAOYSA-N
XLogP4.44
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(oxan-4-ylmethyl)-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of 1-methyl-N-(oxan-4-ylmethyl)-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide (CID 151036316) is 1-methyl-N-(oxan-4-ylmethyl)-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 1-methyl-N-(oxan-4-ylmethyl)-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for 1-methyl-N-(oxan-4-ylmethyl)-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide is Cn1ccc2c(Cc3ccc(-c4cscn4)cc3)cc(C(=O)NCC3CCOCC3)nc21.
What is the InChIKey of 1-methyl-N-(oxan-4-ylmethyl)-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is MBDDCQVASYXBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-29-9-6-21-20(12-17-2-4-19(5-3-17)23-15-32-16-27-23)13-22(28-24(21)29)25(30)26-14-18-7-10-31-11-8-18/h2-6,9,13,15-16,18H,7-8,10-12,14H2,1H3,(H,26,30).
What are the key properties of 1-methyl-N-(oxan-4-ylmethyl)-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide?
1-methyl-N-(oxan-4-ylmethyl)-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(oxan-4-ylmethyl)-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 151036316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).