6-(4-butoxyphenyl)-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one

C21H23N7O2S — CID 137226587

IUPAC6-(4-butoxyphenyl)-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
SMILESCCCCOc1ccc(-c2cc(-c3cnc(N(C)C)s3)c(-c3nn[nH]n3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H23N7O2S/c1-4-5-10-30-14-8-6-13(7-9-14)16-11-15(17-12-22-21(31-17)28(2)3)18(20(29)23-16)19-24-26-27-25-19/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,29)(H,24,25,26,27)
InChIKeyLWGVLZZXXACFKI-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.59
Rot. Bonds8

About 6-(4-butoxyphenyl)-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one

6-(4-butoxyphenyl)-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one (PubChem CID 137226587) has the molecular formula C21H23N7O2S and a molecular weight of 437.53 g/mol. Its IUPAC name is 6-(4-butoxyphenyl)-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-(4-butoxyphenyl)-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
PubChem CID137226587
Molecular FormulaC21H23N7O2S
Molecular Weight437.53 g/mol
Exact Mass437.16
IUPAC Name6-(4-butoxyphenyl)-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
SMILESCCCCOc1ccc(-c2cc(-c3cnc(N(C)C)s3)c(-c3nn[nH]n3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H23N7O2S/c1-4-5-10-30-14-8-6-13(7-9-14)16-11-15(17-12-22-21(31-17)28(2)3)18(20(29)23-16)19-24-26-27-25-19/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,29)(H,24,25,26,27)
InChIKeyLWGVLZZXXACFKI-UHFFFAOYSA-N
XLogP3.59
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(cyclopropylmethyl)pyrazol-3-yl]-6-(4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 137226607
4-[4-(difluoromethyl)phenyl]-6-(2-fluoro-4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 137226614
6-(4-butoxy-2-ethoxyphenyl)-4-(5-cyclopropyl-1,3-thiazol-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 137226616
6-[4-[(E)-2-cyclopropylethenyl]phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 137179197
4-[4-(dimethylamino)phenyl]-6-(4-hexoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
CID 137226641
4-[1-(cyclopropylmethyl)pyrazol-3-yl]-3-(2H-tetrazol-5-yl)-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one
CID 137179219
6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 137179204
2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole
CID 50936800
6-(4-ethoxyphenyl)-4-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656658
ethyl 2-[methyl-[2-[4-(2H-tetrazol-5-yl)phenoxy]acetyl]amino]acetate
CID 146146539
3-acetyl-6-(4-butoxyphenyl)-4-(4-tert-butylphenyl)-1H-pyridin-2-one;6-(4-butoxyphenyl)-4-(4-tert-butylphenyl)-N-cyclopropylsulfonyl-2-oxo-1H-pyridine-3-carboxamide;4-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-(1-fluorocyclohexyl)-N-(4-methylphenyl)-2-oxo-1H-pyridine-3-carboxamide;4-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-(1-hydroxycyclohexyl)-N-(4-methylphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 158760933
2-propoxy-6-(2H-tetrazol-5-yl)thioxanthen-9-one
CID 10830842

Frequently Asked Questions

What is the IUPAC name of 6-(4-butoxyphenyl)-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The IUPAC name of 6-(4-butoxyphenyl)-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one (CID 137226587) is 6-(4-butoxyphenyl)-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one.
What is the SMILES notation for 6-(4-butoxyphenyl)-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The canonical SMILES for 6-(4-butoxyphenyl)-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one is CCCCOc1ccc(-c2cc(-c3cnc(N(C)C)s3)c(-c3nn[nH]n3)c(=O)[nH]2)cc1.
What is the InChIKey of 6-(4-butoxyphenyl)-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The InChIKey is LWGVLZZXXACFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2S/c1-4-5-10-30-14-8-6-13(7-9-14)16-11-15(17-12-22-21(31-17)28(2)3)18(20(29)23-16)19-24-26-27-25-19/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,29)(H,24,25,26,27).
What are the key properties of 6-(4-butoxyphenyl)-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
6-(4-butoxyphenyl)-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one has a molecular weight of 437.53 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butoxyphenyl)-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137226587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).