2-[[[7-(5-formyl-1,3-thiazol-2-yl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-methylpiperidin-4-amine

C25H29N5O2S — CID 162526624

IUPAC2-[[[7-(5-formyl-1,3-thiazol-2-yl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-methylpiperidin-4-amine
SMILESC=C(C#N)CNc1c(OC)ccc2ccc(-c3ncc(C=O)s3)cc12.CN1CCC(N)CC1
InChIInChI=1S/C19H15N3O2S.C6H14N2/c1-12(8-20)9-21-18-16-7-14(19-22-10-15(11-23)25-19)4-3-13(16)5-6-17(18)24-2;1-8-4-2-6(7)3-5-8/h3-7,10-11,21H,1,9H2,2H3;6H,2-5,7H2,1H3
InChIKeyDRHQVVOYHPMJGX-UHFFFAOYSA-N
MW463.61 g/mol
LogP4.32
Rot. Bonds6

About 2-[[[7-(5-formyl-1,3-thiazol-2-yl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-methylpiperidin-4-amine

2-[[[7-(5-formyl-1,3-thiazol-2-yl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-methylpiperidin-4-amine (PubChem CID 162526624) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 2-[[[7-(5-formyl-1,3-thiazol-2-yl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-methylpiperidin-4-amine.

Molecular Properties

Compound Name2-[[[7-(5-formyl-1,3-thiazol-2-yl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-methylpiperidin-4-amine
PubChem CID162526624
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name2-[[[7-(5-formyl-1,3-thiazol-2-yl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-methylpiperidin-4-amine
SMILESC=C(C#N)CNc1c(OC)ccc2ccc(-c3ncc(C=O)s3)cc12.CN1CCC(N)CC1
InChIInChI=1S/C19H15N3O2S.C6H14N2/c1-12(8-20)9-21-18-16-7-14(19-22-10-15(11-23)25-19)4-3-13(16)5-6-17(18)24-2;1-8-4-2-6(7)3-5-8/h3-7,10-11,21H,1,9H2,2H3;6H,2-5,7H2,1H3
InChIKeyDRHQVVOYHPMJGX-UHFFFAOYSA-N
XLogP4.32
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[(3R)-1-methylpiperidin-3-yl]pyridine-2-carboxamide
CID 162527733
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[(3S)-1-methylpiperidin-3-yl]pyridine-2-carboxamide
CID 162527301
N,1-dimethylpiperidin-4-amine;2-[[[7-(4-formylpyrimidin-2-yl)-2-(methoxymethyl)naphthalen-1-yl]amino]methyl]prop-2-enenitrile
CID 162527877
2-[[[7-(4-amino-3-methylsulfonylphenyl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile
CID 166914813
N-[2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-4-pyridinyl]-1-methylpyrazole-4-carboxamide
CID 162527491
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(1-methyl-2-oxopiperidin-4-yl)pyridine-2-carboxamide
CID 162527594
2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyridine-4-carboxamide
CID 162527069
2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyrimidine-4-carboxamide
CID 162526559
2-[8-(2-cyanoprop-2-enylamino)-7-propan-2-yloxynaphthalen-2-yl]-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide
CID 162528122
4-amino-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 162526989
6-[7-carbamoyl-8-(2-cyanoprop-2-enylamino)naphthalen-2-yl]-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide
CID 162526809
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]pyridine-2-carboxamide
CID 162526715

Frequently Asked Questions

What is the IUPAC name of 2-[[[7-(5-formyl-1,3-thiazol-2-yl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-methylpiperidin-4-amine?
The IUPAC name of 2-[[[7-(5-formyl-1,3-thiazol-2-yl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-methylpiperidin-4-amine (CID 162526624) is 2-[[[7-(5-formyl-1,3-thiazol-2-yl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-methylpiperidin-4-amine.
What is the SMILES notation for 2-[[[7-(5-formyl-1,3-thiazol-2-yl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-methylpiperidin-4-amine?
The canonical SMILES for 2-[[[7-(5-formyl-1,3-thiazol-2-yl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-methylpiperidin-4-amine is C=C(C#N)CNc1c(OC)ccc2ccc(-c3ncc(C=O)s3)cc12.CN1CCC(N)CC1.
What is the InChIKey of 2-[[[7-(5-formyl-1,3-thiazol-2-yl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-methylpiperidin-4-amine?
The InChIKey is DRHQVVOYHPMJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S.C6H14N2/c1-12(8-20)9-21-18-16-7-14(19-22-10-15(11-23)25-19)4-3-13(16)5-6-17(18)24-2;1-8-4-2-6(7)3-5-8/h3-7,10-11,21H,1,9H2,2H3;6H,2-5,7H2,1H3.
What are the key properties of 2-[[[7-(5-formyl-1,3-thiazol-2-yl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-methylpiperidin-4-amine?
2-[[[7-(5-formyl-1,3-thiazol-2-yl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-methylpiperidin-4-amine has a molecular weight of 463.61 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[7-(5-formyl-1,3-thiazol-2-yl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-methylpiperidin-4-amine is sourced from PubChem (CID 162526624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).