5-ethyl-4-(3-methylbutyl)-N-[3-[[(7-pyridin-4-yl-2,3-dihydrofuro[3,2-c]pyridin-4-yl)amino]methyl]phenyl]-1,3-thiazole-2-carboxamide

C30H33N5O2S — CID 164526310

IUPAC5-ethyl-4-(3-methylbutyl)-N-[3-[[(7-pyridin-4-yl-2,3-dihydrofuro[3,2-c]pyridin-4-yl)amino]methyl]phenyl]-1,3-thiazole-2-carboxamide
SMILESCCc1sc(C(=O)Nc2cccc(CNc3ncc(-c4ccncc4)c4c3CCO4)c2)nc1CCC(C)C
InChIInChI=1S/C30H33N5O2S/c1-4-26-25(9-8-19(2)3)35-30(38-26)29(36)34-22-7-5-6-20(16-22)17-32-28-23-12-15-37-27(23)24(18-33-28)21-10-13-31-14-11-21/h5-7,10-11,13-14,16,18-19H,4,8-9,12,15,17H2,1-3H3,(H,32,33)(H,34,36)
InChIKeyBBVONRMYQJIIFO-UHFFFAOYSA-N
MW527.69 g/mol
LogP6.55
Rot. Bonds10

About 5-ethyl-4-(3-methylbutyl)-N-[3-[[(7-pyridin-4-yl-2,3-dihydrofuro[3,2-c]pyridin-4-yl)amino]methyl]phenyl]-1,3-thiazole-2-carboxamide

5-ethyl-4-(3-methylbutyl)-N-[3-[[(7-pyridin-4-yl-2,3-dihydrofuro[3,2-c]pyridin-4-yl)amino]methyl]phenyl]-1,3-thiazole-2-carboxamide (PubChem CID 164526310) has the molecular formula C30H33N5O2S and a molecular weight of 527.69 g/mol. Its IUPAC name is 5-ethyl-4-(3-methylbutyl)-N-[3-[[(7-pyridin-4-yl-2,3-dihydrofuro[3,2-c]pyridin-4-yl)amino]methyl]phenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-ethyl-4-(3-methylbutyl)-N-[3-[[(7-pyridin-4-yl-2,3-dihydrofuro[3,2-c]pyridin-4-yl)amino]methyl]phenyl]-1,3-thiazole-2-carboxamide
PubChem CID164526310
Molecular FormulaC30H33N5O2S
Molecular Weight527.69 g/mol
Exact Mass527.24
IUPAC Name5-ethyl-4-(3-methylbutyl)-N-[3-[[(7-pyridin-4-yl-2,3-dihydrofuro[3,2-c]pyridin-4-yl)amino]methyl]phenyl]-1,3-thiazole-2-carboxamide
SMILESCCc1sc(C(=O)Nc2cccc(CNc3ncc(-c4ccncc4)c4c3CCO4)c2)nc1CCC(C)C
InChIInChI=1S/C30H33N5O2S/c1-4-26-25(9-8-19(2)3)35-30(38-26)29(36)34-22-7-5-6-20(16-22)17-32-28-23-12-15-37-27(23)24(18-33-28)21-10-13-31-14-11-21/h5-7,10-11,13-14,16,18-19H,4,8-9,12,15,17H2,1-3H3,(H,32,33)(H,34,36)
InChIKeyBBVONRMYQJIIFO-UHFFFAOYSA-N
XLogP6.55
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.69
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-(3-methylbutyl)-N-[3-[[(7-pyridin-4-yl-2,3-dihydrofuro[3,2-c]pyridin-4-yl)amino]methyl]phenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-ethyl-4-(3-methylbutyl)-N-[3-[[(7-pyridin-4-yl-2,3-dihydrofuro[3,2-c]pyridin-4-yl)amino]methyl]phenyl]-1,3-thiazole-2-carboxamide (CID 164526310) is 5-ethyl-4-(3-methylbutyl)-N-[3-[[(7-pyridin-4-yl-2,3-dihydrofuro[3,2-c]pyridin-4-yl)amino]methyl]phenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-ethyl-4-(3-methylbutyl)-N-[3-[[(7-pyridin-4-yl-2,3-dihydrofuro[3,2-c]pyridin-4-yl)amino]methyl]phenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-ethyl-4-(3-methylbutyl)-N-[3-[[(7-pyridin-4-yl-2,3-dihydrofuro[3,2-c]pyridin-4-yl)amino]methyl]phenyl]-1,3-thiazole-2-carboxamide is CCc1sc(C(=O)Nc2cccc(CNc3ncc(-c4ccncc4)c4c3CCO4)c2)nc1CCC(C)C.
What is the InChIKey of 5-ethyl-4-(3-methylbutyl)-N-[3-[[(7-pyridin-4-yl-2,3-dihydrofuro[3,2-c]pyridin-4-yl)amino]methyl]phenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is BBVONRMYQJIIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2S/c1-4-26-25(9-8-19(2)3)35-30(38-26)29(36)34-22-7-5-6-20(16-22)17-32-28-23-12-15-37-27(23)24(18-33-28)21-10-13-31-14-11-21/h5-7,10-11,13-14,16,18-19H,4,8-9,12,15,17H2,1-3H3,(H,32,33)(H,34,36).
What are the key properties of 5-ethyl-4-(3-methylbutyl)-N-[3-[[(7-pyridin-4-yl-2,3-dihydrofuro[3,2-c]pyridin-4-yl)amino]methyl]phenyl]-1,3-thiazole-2-carboxamide?
5-ethyl-4-(3-methylbutyl)-N-[3-[[(7-pyridin-4-yl-2,3-dihydrofuro[3,2-c]pyridin-4-yl)amino]methyl]phenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 527.69 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-(3-methylbutyl)-N-[3-[[(7-pyridin-4-yl-2,3-dihydrofuro[3,2-c]pyridin-4-yl)amino]methyl]phenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 164526310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).